<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>0123-3475</journal-id>
<journal-title><![CDATA[Revista Colombiana de Biotecnología]]></journal-title>
<abbrev-journal-title><![CDATA[Rev. colomb. biotecnol]]></abbrev-journal-title>
<issn>0123-3475</issn>
<publisher>
<publisher-name><![CDATA[Instituto de Biotecnología, Universidad Nacional de Colombia]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0123-34752018000100016</article-id>
<article-id pub-id-type="doi">10.15446/rev.colomb.b¡ote.v20n1.73652</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Función de los confórmeros de ataque cercano en la acilación enantioselectiva del (R,S)-propranolol catalizada por lipasa B de Candida antárctica]]></article-title>
<article-title xml:lang="en"><![CDATA[Rol of the near attack conformers during enantioselective acylation of (R,S)-propranolol catalysed by Candida antarctica lipase B]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Barrera Valderrama]]></surname>
<given-names><![CDATA[Daniel Iván]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Doerr]]></surname>
<given-names><![CDATA[Markus]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Daza Espinosa]]></surname>
<given-names><![CDATA[Martha Cecilia]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Industrial de Santander Grupo de Bioquímica Teórica ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Grupo de Bioquímica Teórica  ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Universidad Industrial de Santander Grupo de Bioquímica Teórica ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Colombia</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>06</month>
<year>2018</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>06</month>
<year>2018</year>
</pub-date>
<volume>20</volume>
<numero>1</numero>
<fpage>16</fpage>
<lpage>30</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_arttext&amp;pid=S0123-34752018000100016&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_abstract&amp;pid=S0123-34752018000100016&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_pdf&amp;pid=S0123-34752018000100016&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[RESUMEN La lipasa B de Candida antárctica (CalB) se ha utilizado en la acilación quimio- y enantioselectiva del racemato (R,S)-propranolol. CalB tiene enant¡oselect¡v¡dad moderada (£=63) por el R-propranolol. La enantioselectividad, se origina en la reacción de transferencia del grupo acilo desde la serina catalítica, acilada, al propranolol. La fase inicial de esta reacción involucra la formación de complejos de Michaelis y posteriormente conformaciones de ataque cercano. El análisis de las conformaciones de ataque cercano ha permitido en varios casos explicar el origen de la catálisis o reproducir el efecto catalítico. En este trabajo se profundiza en la comprensión la función de las conformaciones de ataque cercano en la enantioselectividad de la acilación del (R,S)-propranolol catalizada por CalB. Para lo anterior se realizó un estudio detallado de los complejos de Michaelis y de las conformaciones de ataque cercano del paso enantioselectivo de la reacción de acilación del (R,S)-propranolol utilizando un protocolo de dinámica molecular QM/MM (SCCDFTB/CHARMM) utilizando 6 distribuciones de velocidades iniciales y simulaciones de 2,5 ns. Se estudiaron 7 complejos CalB-propranolol. Los enlaces de hidrógeno del sitio activo de CalB acilada relevantes para la actividad catalítica fueron estables en todas las simulaciones. Las poblaciones de los complejos de Michaelis y de las conformaciones de ataque cercano son dependientes de la distribución de las velocidades iniciales de la dinámica molecular. La enantioselectividad moderada de CalB acilada, encontrada experimentalmente, puede ser parcialmente atribuida a la alta población de conformaciones de ataque cercano observada para el S-propranolol.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[ABSTRACT Candida antarctica lipase B (CalB) has been used for chemo- and enantioselective acylation of racemic (R,S)-propranolol, with moderate enantioselectivity (£=63) for R-propranolol. The enantioselective step in this reaction is the transfer of an acyl group from the catalytic acylated serine to propranolol. The initial phase of this reaction involves the formation of Michaelis complexes, followed by the formation of near-attack complexes. The analysis of the near-attack complexes has in several cases permitted to explain the origin of the catalysis or to reproduce the catalytic effect. The aim of this study was improve the understanding of the role of the near-attack complexes for the enantioselectivity of the acylation of (R,S)-propranolol, catalyzed by CalB. To this purpose a detailed investigation of the Michaelis and near-attack complexes of the enantioselective step of the acylation of (R,S)-propranolol using QM/MM molecular dynamics was performed. Several simulations (each 2,5 ns) with different initial velocity distributions were performed. In total seven CalB-propranolol complexes were studied. The hydrogen bonds in the active site of CalB, which are relevant for the catalytic activity, are stable in all simulations. The lifetime of the Michaelis complexes is considerably shorter than the simulation time. Conclusions: The populations of the Michaelis and near-attack complexes depend on the initial velocity distribution in the molecular dynamics simulations. The experimentally observed moderate enantioselectivity may be partially attributed to the high population of near-attack conformations of S-propranolol.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[enzimología]]></kwd>
<kwd lng="es"><![CDATA[antagonistas adrenérgicos beta]]></kwd>
<kwd lng="es"><![CDATA[dominio catalítico]]></kwd>
<kwd lng="es"><![CDATA[simulación por computador]]></kwd>
<kwd lng="en"><![CDATA[enzymology]]></kwd>
<kwd lng="en"><![CDATA[adrenergic beta-receptor blockers]]></kwd>
<kwd lng="en"><![CDATA[catalytic domain]]></kwd>
<kwd lng="en"><![CDATA[computer simulation]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ansorge-Schumacher]]></surname>
<given-names><![CDATA[M. B.]]></given-names>
</name>
<name>
<surname><![CDATA[Thum]]></surname>
<given-names><![CDATA[O]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Immobilised lipases in the cosmetics industry]]></article-title>
<source><![CDATA[Chemical Society Reviews]]></source>
<year>2013</year>
<volume>42</volume>
<numero>15</numero>
<issue>15</issue>
<page-range>6475-90</page-range></nlm-citation>
</ref>
<ref id="B2">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bangalore]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Readers' comments in focus]]></article-title>
<source><![CDATA[Intensive Care Medicine]]></source>
<year>2000</year>
<volume>26</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>845-7</page-range></nlm-citation>
</ref>
<ref id="B3">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bangalore]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Messerli]]></surname>
<given-names><![CDATA[F. H.]]></given-names>
</name>
<name>
<surname><![CDATA[Kostis]]></surname>
<given-names><![CDATA[J. B.]]></given-names>
</name>
<name>
<surname><![CDATA[Pepine]]></surname>
<given-names><![CDATA[C. J]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Cardiovascular Protection Using Beta-Blockers. A Critical Review of the Evidence]]></article-title>
<source><![CDATA[Journal of the American College of Cardiology]]></source>
<year>2007</year>
<volume>50</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>563-72</page-range></nlm-citation>
</ref>
<ref id="B4">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bangalore]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Parkar]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Grossman]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Messerli]]></surname>
<given-names><![CDATA[F. H]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A Meta-Analysis of 94,492 Patients With Hypertension Treated With Beta Blockers to Determine the Risk of New-Onset Diabetes Mellitus]]></article-title>
<source><![CDATA[American Journal of Cardiology]]></source>
<year>2007</year>
<volume>100</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>1254-62</page-range></nlm-citation>
</ref>
<ref id="B5">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Barbosa]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Ariza]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Ortiz]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Torres]]></surname>
<given-names><![CDATA[R]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Kinetic resolution of (R/S)-propranolol (1-isopropylamino-3-(1-naphtoxy)-2-propanolol) catalyzed by immobilized preparations of Candida antarctica lipase B (CAL-B)]]></article-title>
<source><![CDATA[New Biotechnology]]></source>
<year>2010</year>
<volume>27</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>844-50</page-range></nlm-citation>
</ref>
<ref id="B6">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bocola]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Otte]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Jaeger]]></surname>
<given-names><![CDATA[K. K.]]></given-names>
</name>
<name>
<surname><![CDATA[Reetz]]></surname>
<given-names><![CDATA[M. M. T.]]></given-names>
</name>
<name>
<surname><![CDATA[Thiel]]></surname>
<given-names><![CDATA[W]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Learning from Directed Evolution: Theoretical Investigations into Cooperative Mutations in Lipase En-antioselectivity]]></article-title>
<source><![CDATA[Chembiochem : A European Journal of Chemical Biology]]></source>
<year>2004</year>
<volume>5</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>214-23</page-range></nlm-citation>
</ref>
<ref id="B7">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bruice]]></surname>
<given-names><![CDATA[T. C]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A view at the millennium: The efficiency of enzymatic catalysis]]></article-title>
<source><![CDATA[Accounts of Chemical Research]]></source>
<year>2002</year>
<volume>35</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>139-48</page-range></nlm-citation>
</ref>
<ref id="B8">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bruice]]></surname>
<given-names><![CDATA[T. C]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Computational approaches: Reaction trajectories, structures, and atomic motions. Enzyme reactions and proficiency]]></article-title>
<source><![CDATA[Chemical Reviews]]></source>
<year>2006</year>
</nlm-citation>
</ref>
<ref id="B9">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bruice]]></surname>
<given-names><![CDATA[T. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Benkovic]]></surname>
<given-names><![CDATA[S. J]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemical basis for enzyme catalysis]]></article-title>
<source><![CDATA[Biochemistry]]></source>
<year>2000</year>
</nlm-citation>
</ref>
<ref id="B10">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Busto]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Gotor-Fernândez]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Gotor]]></surname>
<given-names><![CDATA[V]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Hydrolases in the stereoselective synthesis of N-heterocyclic amines and amino acid derivatives]]></article-title>
<source><![CDATA[Chemical Reviews]]></source>
<year>2011</year>
<volume>111</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>3998-4035</page-range></nlm-citation>
</ref>
<ref id="B11">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cino]]></surname>
<given-names><![CDATA[E. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Choy]]></surname>
<given-names><![CDATA[W. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Karttunen]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Comparison of secondary structure formation using 10 different force fields in microsecond molecular dynamics simulations]]></article-title>
<source><![CDATA[Journal of Chemical Theory and Computation]]></source>
<year>2012</year>
<volume>8</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>2725-22740</page-range></nlm-citation>
</ref>
<ref id="B12">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cui]]></surname>
<given-names><![CDATA[Q.]]></given-names>
</name>
<name>
<surname><![CDATA[Elstner]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Kaxiras]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Frauenheim]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Karplus]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method]]></article-title>
<source><![CDATA[The Journal of Physical Chemistry B]]></source>
<year>2001</year>
<volume>105</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>569-85</page-range></nlm-citation>
</ref>
<ref id="B13">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Dolinsky]]></surname>
<given-names><![CDATA[T. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Czodrowski]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Nielsen]]></surname>
<given-names><![CDATA[J. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Jensen]]></surname>
<given-names><![CDATA[J. H.]]></given-names>
</name>
<name>
<surname><![CDATA[Klebe]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Baker]]></surname>
<given-names><![CDATA[N. a]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[PDB2PQR: Expanding and upgrading automated preparation of biomolecular structures for molecular simulations]]></article-title>
<source><![CDATA[Nucleic Acids Research]]></source>
<year>2007</year>
<volume>35</volume>
<numero>^s2</numero>
<issue>^s2</issue>
<supplement>2</supplement>
<page-range>522-5</page-range></nlm-citation>
</ref>
<ref id="B14">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Dolinsky]]></surname>
<given-names><![CDATA[T. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Nielsen]]></surname>
<given-names><![CDATA[J. E.]]></given-names>
</name>
<name>
<surname><![CDATA[McCammon]]></surname>
<given-names><![CDATA[J. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Baker]]></surname>
<given-names><![CDATA[N. a]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[PDB2PQR: An automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations]]></article-title>
<source><![CDATA[Nucleic Acids Research]]></source>
<year>2004</year>
<volume>32</volume>
<page-range>665-7</page-range></nlm-citation>
</ref>
<ref id="B15">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Elstner]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Porezag]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Jungnickel]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Elsner]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Haugk]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Frauenheim]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Seifert]]></surname>
<given-names><![CDATA[G]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties]]></article-title>
<source><![CDATA[Physical Review B]]></source>
<year>1998</year>
</nlm-citation>
</ref>
<ref id="B16">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ema]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Kobayashi]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Maeno]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Sakai]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Utaka]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Origin of the Enantioselectivity of Lipases Explained by a Stereo-Sensing Mechanism Operative at the Transition State]]></article-title>
<source><![CDATA[Bulletin of the Chemical Society of Japan]]></source>
<year>1998</year>
<volume>71</volume>
<page-range>443-53</page-range></nlm-citation>
</ref>
<ref id="B17">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ema]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Nakano]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Yoshida]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Kamata]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Sakai]]></surname>
<given-names><![CDATA[T]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Redesign of enzyme for improving catalytic activity and enantioselectivity toward poor substrates: manipulation of the transition state]]></article-title>
<source><![CDATA[Organic &amp; Biomolecular Chemistry]]></source>
<year>2012</year>
<volume>10</volume>
<numero>31</numero>
<issue>31</issue>
<page-range>6299-308</page-range></nlm-citation>
</ref>
<ref id="B18">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Escorcia]]></surname>
<given-names><![CDATA[A. M]]></given-names>
</name>
</person-group>
<source><![CDATA[Enantioselective and Chemoselective Acylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B: A Theoretical and Experimental Approach]]></source>
<year>2015</year>
<publisher-name><![CDATA[Universidad Industrial de Santander]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B19">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Escorcia]]></surname>
<given-names><![CDATA[A. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Daza]]></surname>
<given-names><![CDATA[M. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Doerr]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Computational study of the enantioselectivity of the O-acetylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B]]></article-title>
<source><![CDATA[Journal of Molecular Catalysis B: Enzymatic]]></source>
<year>2014</year>
<volume>108</volume>
<page-range>2131</page-range></nlm-citation>
</ref>
<ref id="B20">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Escorcia]]></surname>
<given-names><![CDATA[A. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Molina]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Daza]]></surname>
<given-names><![CDATA[M. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Doerr]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Acetylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B: An experimental and computational study]]></article-title>
<source><![CDATA[Journal of Molecular Catalysis B: Enzymatic]]></source>
<year>2013</year>
<volume>98</volume>
<page-range>21-229</page-range></nlm-citation>
</ref>
<ref id="B21">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Escorcia]]></surname>
<given-names><![CDATA[A. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Sen]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Daza]]></surname>
<given-names><![CDATA[M. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Doerr]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Thiel]]></surname>
<given-names><![CDATA[W]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida Antarctica Lipase B]]></article-title>
<source><![CDATA[ACS Catalysis]]></source>
<year>2017</year>
<volume>7</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>115-27</page-range></nlm-citation>
</ref>
<ref id="B22">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ferrari]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Paris]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Maigret]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Bidouil]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Delaunay]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Humeau]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Chevalot]]></surname>
<given-names><![CDATA[I]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Molecular rules for chemo- and regio-selectivity of Candida antarctica lipase B in peptide acylation reactions]]></article-title>
<source><![CDATA[Journal of Molecular Catalysis B: Enzymatic]]></source>
<year>2014</year>
<volume>101</volume>
<page-range>122-32</page-range></nlm-citation>
</ref>
<ref id="B23">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[García-Urdiales]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Ríos-Lombardía]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Mangas-Sánchez]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Gotor-Fernández]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Gotor]]></surname>
<given-names><![CDATA[V]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Influence of the nucleophile on the Candida antarctica lipase B-catalysed resolution of a chiral acyl donor]]></article-title>
<source><![CDATA[Chembio-chem: A European Journal of Chemical Biology]]></source>
<year>2009</year>
<volume>10</volume>
<numero>11</numero>
<issue>11</issue>
<page-range>1830-8</page-range></nlm-citation>
</ref>
<ref id="B24">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ghanem]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Trends in lipase-catalyzed asymmetric access to enantiomerically pure/enriched compounds]]></article-title>
<source><![CDATA[Tetrahedron]]></source>
<year>2007</year>
<volume>63</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>1721-11754</page-range></nlm-citation>
</ref>
<ref id="B25">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ghanem]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Aboul-Enein]]></surname>
<given-names><![CDATA[H. Y]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Lipase-mediated chiral resolution of racemates in organic solvents]]></article-title>
<source><![CDATA[Tetrahedron: Asymmetry]]></source>
<year>2004</year>
<volume>15</volume>
<numero>21</numero>
<issue>21</issue>
<page-range>3331-51</page-range></nlm-citation>
</ref>
<ref id="B26">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Giraldo]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Roche]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Rovira]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Serra]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The catalytic power of enzymes: Conformational selection or transition state stabilization?]]></article-title>
<source><![CDATA[FEBS Letters]]></source>
<year>2006</year>
<volume>580</volume>
<numero>9</numero>
<issue>9</issue>
<page-range>2170-7</page-range></nlm-citation>
</ref>
<ref id="B27">
<nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Griffin]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Bowler]]></surname>
<given-names><![CDATA[M. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Baxter]]></surname>
<given-names><![CDATA[N. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Leigh]]></surname>
<given-names><![CDATA[K. N.]]></given-names>
</name>
<name>
<surname><![CDATA[Dannatt]]></surname>
<given-names><![CDATA[H. R. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Hounslow]]></surname>
<given-names><![CDATA[A. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Waltho]]></surname>
<given-names><![CDATA[J. P]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Near attack conformers dominate p-phosphoglucomutase complexes where geometry and charge distribution reflect those of substrate]]></article-title>
<source><![CDATA[Proceedings of the National Academy of Sciences of the United States of America]]></source>
<year>2012</year>
<volume>109</volume>
<numero>18</numero>
<issue>18</issue>
<page-range>6910-5</page-range></nlm-citation>
</ref>
<ref id="B28">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Humphrey]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Dalke]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Schulten]]></surname>
<given-names><![CDATA[K]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[VMD - Visual Molecular Dynamics]]></article-title>
<source><![CDATA[J. Molec. Graphics]]></source>
<year>1996</year>
<volume>14</volume>
<page-range>33-8</page-range></nlm-citation>
</ref>
<ref id="B29">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Jorgensen]]></surname>
<given-names><![CDATA[W. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Chandrasekhar]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Madura]]></surname>
<given-names><![CDATA[J. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Impey]]></surname>
<given-names><![CDATA[R. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Klein]]></surname>
<given-names><![CDATA[M. L]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Comparison of simple potential functions for simulating liquid water]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>1983</year>
<volume>79</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>926-35</page-range></nlm-citation>
</ref>
<ref id="B30">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Le Joubioux]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Henda]]></surname>
<given-names><![CDATA[Y. Ben]]></given-names>
</name>
<name>
<surname><![CDATA[Bridiau]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Achour]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Graber]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Maugard]]></surname>
<given-names><![CDATA[T]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The effect of substrate structure on the chemoselectivity of Candida antarctica lipase B-catalyzed acylation of amino-alcohols]]></article-title>
<source><![CDATA[Journal of Molecular Catalysis B: Enzymatic]]></source>
<year>2013</year>
<volume>85-86</volume>
<page-range>193-9</page-range></nlm-citation>
</ref>
<ref id="B31">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lightstone]]></surname>
<given-names><![CDATA[F. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Bruice]]></surname>
<given-names><![CDATA[T. C]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Ground state conformations and entropic and enthalpic factors in the efficiency of intramolecular and enzymatic reactions. 1. Cyclic anhydride formation by substituted glutarates, succinate, and 3,6-endoxo-Delta(4)-tetrahydrophthalate monophenyl esters]]></article-title>
<source><![CDATA[Journal of the American Chemical Society]]></source>
<year>1996</year>
<volume>118</volume>
<numero>11</numero>
<issue>11</issue>
<page-range>2595-605</page-range></nlm-citation>
</ref>
<ref id="B32">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Linder]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Hermansson]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Liebeschuetz]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Brinck]]></surname>
<given-names><![CDATA[T]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Computational design of a lipase for catalysis of the Diels-Alder reaction]]></article-title>
<source><![CDATA[Journal of Molecular Modeling]]></source>
<year>2011</year>
<volume>17</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>833-49</page-range></nlm-citation>
</ref>
<ref id="B33">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Mazumder-Shivakumar]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Kahn]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Bruice]]></surname>
<given-names><![CDATA[T. C]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Computational Study of the Ground State of Thermophilic Indole Glycerol Phosphate Synthase: Structural Alterations at the Active Site with Temperature]]></article-title>
<source><![CDATA[J. Am. Chem. Soc]]></source>
<year>2004</year>
<volume>126</volume>
<page-range>5936-7</page-range></nlm-citation>
</ref>
<ref id="B34">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Mellou]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Loutrari]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Stamatis]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Roussos]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Kolisis]]></surname>
<given-names><![CDATA[F. N]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Enzymatic esterification of flavonoids with unsaturated fatty acids: Effect of the novel esters on vascular endothelial growth factor release from K562 cells]]></article-title>
<source><![CDATA[Process Biochemistry]]></source>
<year>2006</year>
<volume>41</volume>
<numero>9</numero>
<issue>9</issue>
<page-range>2029-34</page-range></nlm-citation>
</ref>
<ref id="B35">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Naik]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Basu]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Saikia]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Madan]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Paul]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Chaterjee]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[.Svendsen]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Lipases for use in industrial bio-catalysis: Specificity of selected structural groups of lipases]]></article-title>
<source><![CDATA[Journal of Molecular Catalysis B: Enzymatic]]></source>
<year>2010</year>
<volume>65</volume>
<numero>1-4</numero>
<issue>1-4</issue>
<page-range>18-23</page-range></nlm-citation>
</ref>
<ref id="B36">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Nyhlén]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Martín-Matute]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Sandstrôm]]></surname>
<given-names><![CDATA[A. G.]]></given-names>
</name>
<name>
<surname><![CDATA[Bocola]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Bàckvall]]></surname>
<given-names><![CDATA[J. J]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Influence of delta-functional groups on the enantiorecognition of secondary alcohols by Candida antarctica lipase B]]></article-title>
<source><![CDATA[Chembiochem : A European Journal of Chemical Biology]]></source>
<year>2008</year>
<volume>9</volume>
<numero>12</numero>
<issue>12</issue>
<page-range>1968-74</page-range></nlm-citation>
</ref>
<ref id="B37">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Olsson]]></surname>
<given-names><![CDATA[M. H. M.]]></given-names>
</name>
<name>
<surname><![CDATA[S0ndergaard]]></surname>
<given-names><![CDATA[C. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Rostkowski]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Jensen]]></surname>
<given-names><![CDATA[J. H]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[PROPKA3: Consistent treatment of internal and surface residues in empirical p K a predictions]]></article-title>
<source><![CDATA[Journal of Chemical Theory and Computation]]></source>
<year>2011</year>
<volume>7</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>525-37</page-range></nlm-citation>
</ref>
<ref id="B38">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Pu]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Gao]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Truhlar]]></surname>
<given-names><![CDATA[D. G]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Combining self-consistent-charge density-functional tight-binding (SCC-DFTB) with molecular mechanics by the generalized hybrid orbital (GHO) method]]></article-title>
<source><![CDATA[Journal of Physical Chemistry A]]></source>
<year>2004</year>
<volume>108</volume>
<page-range>5454-63</page-range></nlm-citation>
</ref>
<ref id="B39">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Qin]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Liang]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Jia]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Mu]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[X.-Y.]]></given-names>
</name>
<name>
<surname><![CDATA[... You]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Directed evolution of Candida antarctica lipase B for kinetic resolution of profen esters]]></article-title>
<source><![CDATA[Catalysis Communications]]></source>
<year>2013</year>
<volume>38</volume>
<page-range>1-5</page-range></nlm-citation>
</ref>
<ref id="B40">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ryckaert]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Ciccotti]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Berendsen]]></surname>
<given-names><![CDATA[H]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes]]></article-title>
<source><![CDATA[J. Comput. Phys]]></source>
<year>1977</year>
<volume>23</volume>
<page-range>327-41</page-range></nlm-citation>
</ref>
<ref id="B41">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Schlick]]></surname>
<given-names><![CDATA[T]]></given-names>
</name>
</person-group>
<source><![CDATA[Molecular Modeling and Simulation: An Interdisciplinary Guide]]></source>
<year>2010</year>
<publisher-loc><![CDATA[New York, NY ]]></publisher-loc>
<publisher-name><![CDATA[Springer Science+Bussines Media]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B42">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Stote]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[States]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Karplus]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[On the treatment of electrostatic interactions in biomolecular simulation]]></article-title>
<source><![CDATA[J. Chim. Phys]]></source>
<year>1991</year>
<volume>88</volume>
<page-range>2419-33</page-range></nlm-citation>
</ref>
<ref id="B43">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Strajbl]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Shurki]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Kato]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Warshel]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Apparent NAC effect in chorismate mutase reflects electrostatic transition state stabilization]]></article-title>
<source><![CDATA[Journal of the American Chemical Society]]></source>
<year>2003</year>
<volume>125</volume>
<numero>34</numero>
<issue>34</issue>
<page-range>10228-37</page-range></nlm-citation>
</ref>
<ref id="B44">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Torres]]></surname>
<given-names><![CDATA[R. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Bruice]]></surname>
<given-names><![CDATA[T. C]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The mechanism of phosphodiester hydrolysis: Near in-line attack conformations in the hammerhead ribozyme]]></article-title>
<source><![CDATA[Journal of the American Chemical Society]]></source>
<year>2000</year>
<volume>122</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>781-91</page-range></nlm-citation>
</ref>
<ref id="B45">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Trott]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Olson]]></surname>
<given-names><![CDATA[A. J]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading]]></article-title>
<source><![CDATA[Journal of Computational Chemistry]]></source>
<year>2011</year>
<volume>29</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>455-61</page-range></nlm-citation>
</ref>
<ref id="B46">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Turki]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Towards the development of systems for high -yield production of microbial lipases]]></article-title>
<source><![CDATA[Biotechnology Letters]]></source>
<year>2013</year>
<volume>35</volume>
<numero>10</numero>
<issue>10</issue>
<page-range>1551-60</page-range></nlm-citation>
</ref>
<ref id="B47">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Uppenberg]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Hansen]]></surname>
<given-names><![CDATA[M. T.]]></given-names>
</name>
<name>
<surname><![CDATA[Patkar]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Jones]]></surname>
<given-names><![CDATA[T. A]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The sequence, crystal structure determination and refinement of two crystal forms of lipase B from Candida antarctica]]></article-title>
<source><![CDATA[Structure]]></source>
<year>1994</year>
<volume>2</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>293-308</page-range></nlm-citation>
</ref>
<ref id="B48">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Uppenberg]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Ohrner]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Norin]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Hult]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Kleywegt]]></surname>
<given-names><![CDATA[G. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Patkar]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[. Jones]]></surname>
<given-names><![CDATA[T. A]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Crystallographic and molecular-modeling studies of lipase B from Candida antarctica reveal a stereospecificity pocket for secondary alcohols]]></article-title>
<source><![CDATA[Biochemistry]]></source>
<year>1995</year>
<volume>34</volume>
<numero>51</numero>
<issue>51</issue>
<page-range>16838-51</page-range></nlm-citation>
</ref>
<ref id="B49">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ursoiu]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Paul]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Kurtân]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Péter]]></surname>
<given-names><![CDATA[F]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Sol-gel entrapped Candida antarctica lipase B-- a biocatalyst with excellent stability for kinetic resolution of secondary alcohols]]></article-title>
<source><![CDATA[Molecules (Basel, Switzerland)]]></source>
<year>2012</year>
<volume>17</volume>
<numero>11</numero>
<issue>11</issue>
<page-range>1304561</page-range></nlm-citation>
</ref>
<ref id="B50">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Xu]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Su]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Cui]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Wei]]></surname>
<given-names><![CDATA[D]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Disparity in productive binding mode of the slow-reacting enantiomer determines the novel catalytic behavior of Candida antarctica lipase B]]></article-title>
<source><![CDATA[Journal of Molecular Catalysis B: Enzymatic]]></source>
<year>2010</year>
<volume>62</volume>
<numero>3-4</numero>
<issue>3-4</issue>
<page-range>288-96</page-range></nlm-citation>
</ref>
</ref-list>
</back>
</article>
