Inside Back Cover: The Reaction Coordinate of a Bacterial GH47 α‐Mannosidase: A Combined Quantum Mechanical and Structural Approach (Angew. Chem. Int. Ed. 44/2012)
Identifieur interne : 001514 ( Istex/Corpus ); précédent : 001513; suivant : 001515Inside Back Cover: The Reaction Coordinate of a Bacterial GH47 α‐Mannosidase: A Combined Quantum Mechanical and Structural Approach (Angew. Chem. Int. Ed. 44/2012)
Auteurs : Andrew J. Thompson ; Jerome Dabin ; Javier Iglesias-Fernández ; Albert Ardèvol ; Zoran Dinev ; Spencer J. Williams ; Omprakash Bande ; Aloysius Siriwardena ; Carl Moreland ; Ting-Chou Hu ; David K. Smith ; Harry J. Gilbert ; Carme Rovira ; Gideon J. DaviesSource :
- Angewandte Chemie International Edition [ 1433-7851 ] ; 2012-10-29.
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Abstract
Mannosidases are glycoside hydrolases that face special stereoelectronic challenges in effecting the hydrolysis of the glycosidic bond. In their Communication on page 10997 ff., C. Rovira, G. J. Davies, and co‐workers use QM/MM calculations, supported by X‐ray structures of the enzyme with ligands mimicking the substrate, transition state, and product, to show that the free‐energy landscape of an isolated alpha‐mannoside is shaped on‐enzyme into a single conformational itinerary along the reaction coordinate.
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DOI: 10.1002/anie.201207917
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Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation></affiliation></author><author><name sortKey="Davies, Gideon J" sort="Davies, Gideon J" uniqKey="Davies G" first="Gideon J." last="Davies">Gideon J. Davies</name><affiliation><mods:affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation></affiliation><affiliation><mods:affiliation>E-mail: gideon.davies@york.ac.uk</mods:affiliation></affiliation><affiliation><mods:affiliation>Carme Rovira, Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)Gideon J. Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:7082E023ECD860150AB94F2C90F3699B5D6D2296</idno><date when="2012" year="2012">2012</date><idno type="doi">10.1002/anie.201207917</idno><idno type="url">https://api.istex.fr/document/7082E023ECD860150AB94F2C90F3699B5D6D2296/fulltext/pdf</idno><idno type="wicri:Area/Istex/Corpus">001514</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Corpus" wicri:corpus="ISTEX">001514</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a" type="main" xml:lang="en">Inside Back Cover: The Reaction Coordinate of a Bacterial GH47 α‐Mannosidase: A Combined Quantum Mechanical and Structural Approach (Angew. Chem. Int. Ed. 44/2012)</title><author><name sortKey="Thompson, Andrew J" sort="Thompson, Andrew J" uniqKey="Thompson A" first="Andrew J." last="Thompson">Andrew J. Thompson</name><affiliation><mods:affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation></affiliation></author><author><name sortKey="Dabin, Jerome" sort="Dabin, Jerome" uniqKey="Dabin J" first="Jerome" last="Dabin">Jerome Dabin</name><affiliation><mods:affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation></affiliation></author><author><name sortKey="Iglesias Ernandez, Javier" sort="Iglesias Ernandez, Javier" uniqKey="Iglesias Ernandez J" first="Javier" last="Iglesias-Fernández">Javier Iglesias-Fernández</name><affiliation><mods:affiliation>Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)</mods:affiliation></affiliation><affiliation><mods:affiliation>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</mods:affiliation></affiliation><affiliation><mods:affiliation>Present address: Departament de Química Orgànica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona (Spain)</mods:affiliation></affiliation></author><author><name sortKey="Ardevol, Albert" sort="Ardevol, Albert" uniqKey="Ardevol A" first="Albert" last="Ardèvol">Albert Ardèvol</name><affiliation><mods:affiliation>Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)</mods:affiliation></affiliation><affiliation><mods:affiliation>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</mods:affiliation></affiliation><affiliation><mods:affiliation>Present address: Department of Chemistry and Applied, Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH‐6900 Lugano (Switzerland)</mods:affiliation></affiliation></author><author><name sortKey="Dinev, Zoran" sort="Dinev, Zoran" uniqKey="Dinev Z" first="Zoran" last="Dinev">Zoran Dinev</name><affiliation><mods:affiliation>School of Chemistry and Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Parkville (Australia)</mods:affiliation></affiliation></author><author><name sortKey="Williams, Spencer J" sort="Williams, Spencer J" uniqKey="Williams S" first="Spencer J." last="Williams">Spencer J. Williams</name><affiliation><mods:affiliation>School of Chemistry and Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Parkville (Australia)</mods:affiliation></affiliation></author><author><name sortKey="Bande, Omprakash" sort="Bande, Omprakash" uniqKey="Bande O" first="Omprakash" last="Bande">Omprakash Bande</name><affiliation><mods:affiliation>Université de Picardie Jules Vernes, Laboratoire des Glucides (CNRS‐FRE 3617), 33, Rue Saint Leu, 80039 Amiens (France)</mods:affiliation></affiliation></author><author><name sortKey="Siriwardena, Aloysius" sort="Siriwardena, Aloysius" uniqKey="Siriwardena A" first="Aloysius" last="Siriwardena">Aloysius Siriwardena</name><affiliation><mods:affiliation>Université de Picardie Jules Vernes, Laboratoire des Glucides (CNRS‐FRE 3617), 33, Rue Saint Leu, 80039 Amiens (France)</mods:affiliation></affiliation></author><author><name sortKey="Moreland, Carl" sort="Moreland, Carl" uniqKey="Moreland C" first="Carl" last="Moreland">Carl Moreland</name><affiliation><mods:affiliation>Institute for Cell and Molecular Biosciences, The Medical School, Newcastle University, Framlington Place, Newcastle upon Tyne, NE2 4HH (UK)</mods:affiliation></affiliation></author><author><name sortKey="Hu, Ting Hou" sort="Hu, Ting Hou" uniqKey="Hu T" first="Ting-Chou" last="Hu">Ting-Chou Hu</name><affiliation><mods:affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation></affiliation></author><author><name sortKey="Smith, David K" sort="Smith, David K" uniqKey="Smith D" first="David K." last="Smith">David K. Smith</name><affiliation><mods:affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation></affiliation></author><author><name sortKey="Gilbert, Harry J" sort="Gilbert, Harry J" uniqKey="Gilbert H" first="Harry J." last="Gilbert">Harry J. Gilbert</name><affiliation><mods:affiliation>Institute for Cell and Molecular Biosciences, The Medical School, Newcastle University, Framlington Place, Newcastle upon Tyne, NE2 4HH (UK)</mods:affiliation></affiliation></author><author><name sortKey="Rovira, Carme" sort="Rovira, Carme" uniqKey="Rovira C" first="Carme" last="Rovira">Carme Rovira</name><affiliation><mods:affiliation>Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)</mods:affiliation></affiliation><affiliation><mods:affiliation>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</mods:affiliation></affiliation><affiliation><mods:affiliation>Present address: Departament de Química Orgànica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona (Spain)</mods:affiliation></affiliation><affiliation><mods:affiliation>Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluís Companys 23, 08020 Barcelona (Spain)</mods:affiliation></affiliation><affiliation><mods:affiliation>E-mail: crovira@pcb.ub.es</mods:affiliation></affiliation><affiliation><mods:affiliation>Carme Rovira, Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)Gideon J. Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation></affiliation></author><author><name sortKey="Davies, Gideon J" sort="Davies, Gideon J" uniqKey="Davies G" first="Gideon J." last="Davies">Gideon J. Davies</name><affiliation><mods:affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation></affiliation><affiliation><mods:affiliation>E-mail: gideon.davies@york.ac.uk</mods:affiliation></affiliation><affiliation><mods:affiliation>Carme Rovira, Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)Gideon J. Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation></affiliation></author></analytic><monogr></monogr><series><title level="j" type="main">Angewandte Chemie International Edition</title><title level="j" type="alt">ANGEWANDTE CHEMIE INTERNATIONAL EDITION</title><idno type="ISSN">1433-7851</idno><idno type="eISSN">1521-3773</idno><imprint><biblScope unit="vol">51</biblScope><biblScope unit="issue">44</biblScope><biblScope unit="page" from="11171">11171</biblScope><biblScope unit="page" to="11171">11171</biblScope><biblScope unit="page-count">1</biblScope><publisher>WILEY‐VCH Verlag</publisher><pubPlace>Weinheim</pubPlace><date type="published" when="2012-10-29">2012-10-29</date></imprint><idno type="ISSN">1433-7851</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">1433-7851</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Freeenergy</term><term>Freeenergy landscape</term><term>Glycoside</term><term>Glycoside hydrolases</term><term>Glycosidic</term><term>Glycosidic bond</term><term>Hydrolases</term><term>Ligand</term><term>Mannosidases</term><term>Rovira</term><term>Stereoelectronic</term><term>Stereoelectronic challenges</term><term>Transition state</term></keywords><keywords scheme="Teeft" xml:lang="en"><term>Freeenergy</term><term>Freeenergy landscape</term><term>Glycoside</term><term>Glycoside hydrolases</term><term>Glycosidic</term><term>Glycosidic bond</term><term>Hydrolases</term><term>Ligand</term><term>Mannosidases</term><term>Rovira</term><term>Stereoelectronic</term><term>Stereoelectronic challenges</term><term>Transition state</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Mannosidases are glycoside hydrolases that face special stereoelectronic challenges in effecting the hydrolysis of the glycosidic bond. In their Communication on page 10997 ff., C. Rovira, G. J. Davies, and co‐workers use QM/MM calculations, supported by X‐ray structures of the enzyme with ligands mimicking the substrate, transition state, and product, to show that the free‐energy landscape of an isolated alpha‐mannoside is shaped on‐enzyme into a single conformational itinerary along the reaction coordinate.</div></front></TEI><istex><corpusName>wiley</corpusName><keywords><teeft><json:string>glycosidic</json:string><json:string>mannosidases</json:string><json:string>hydrolases</json:string><json:string>glycoside hydrolases</json:string><json:string>stereoelectronic</json:string><json:string>stereoelectronic challenges</json:string><json:string>glycoside</json:string><json:string>glycosidic bond</json:string><json:string>rovira</json:string><json:string>freeenergy</json:string><json:string>transition state</json:string><json:string>freeenergy landscape</json:string><json:string>ligand</json:string></teeft></keywords><author><json:item><name>Andrew J. Thompson</name><affiliations><json:string>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</json:string></affiliations></json:item><json:item><name>Dr. Jerome Dabin</name><affiliations><json:string>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</json:string></affiliations></json:item><json:item><name>Javier Iglesias‐Fernández</name><affiliations><json:string>Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)</json:string><json:string>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</json:string><json:string>Present address: Departament de Química Orgànica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona (Spain)</json:string></affiliations></json:item><json:item><name>Dr. Albert Ardèvol</name><affiliations><json:string>Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)</json:string><json:string>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</json:string><json:string>Present address: Department of Chemistry and Applied, Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH‐6900 Lugano (Switzerland)</json:string></affiliations></json:item><json:item><name>Dr. Zoran Dinev</name><affiliations><json:string>School of Chemistry and Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Parkville (Australia)</json:string></affiliations></json:item><json:item><name>Assoc. Prof. Spencer J. Williams</name><affiliations><json:string>School of Chemistry and Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Parkville (Australia)</json:string></affiliations></json:item><json:item><name>Dr. Omprakash Bande</name><affiliations><json:string>Université de Picardie Jules Vernes, Laboratoire des Glucides (CNRS‐FRE 3617), 33, Rue Saint Leu, 80039 Amiens (France)</json:string></affiliations></json:item><json:item><name>Dr. Aloysius Siriwardena</name><affiliations><json:string>Université de Picardie Jules Vernes, Laboratoire des Glucides (CNRS‐FRE 3617), 33, Rue Saint Leu, 80039 Amiens (France)</json:string></affiliations></json:item><json:item><name>Carl Moreland</name><affiliations><json:string>Institute for Cell and Molecular Biosciences, The Medical School, Newcastle University, Framlington Place, Newcastle upon Tyne, NE2 4HH (UK)</json:string></affiliations></json:item><json:item><name>Dr. Ting‐Chou Hu</name><affiliations><json:string>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</json:string></affiliations></json:item><json:item><name>David K. Smith</name><affiliations><json:string>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</json:string></affiliations></json:item><json:item><name>Prof. Harry J. Gilbert</name><affiliations><json:string>Institute for Cell and Molecular Biosciences, The Medical School, Newcastle University, Framlington Place, Newcastle upon Tyne, NE2 4HH (UK)</json:string></affiliations></json:item><json:item><name>Prof. Carme Rovira</name><affiliations><json:string>Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)</json:string><json:string>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</json:string><json:string>Present address: Departament de Química Orgànica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona (Spain)</json:string><json:string>Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluís Companys 23, 08020 Barcelona (Spain)</json:string><json:string>E-mail: crovira@pcb.ub.es</json:string><json:string>Carme Rovira, Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)Gideon J. Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</json:string></affiliations></json:item><json:item><name>Prof. Gideon J. Davies</name><affiliations><json:string>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</json:string><json:string>E-mail: gideon.davies@york.ac.uk</json:string><json:string>Carme Rovira, Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)Gideon J. Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</json:string></affiliations></json:item></author><subject><json:item><lang><json:string>eng</json:string></lang><value>computational chemistry</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>conformation analysis</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>enzyme mechanisms</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>glycosidase inhibitor</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>mannose</value></json:item></subject><articleId><json:string>ANIE201207917</json:string></articleId><arkIstex>ark:/67375/WNG-B7W7D6QS-C</arkIstex><language><json:string>eng</json:string></language><originalGenre><json:string>frontmatter</json:string></originalGenre><abstract>Mannosidases are glycoside hydrolases that face special stereoelectronic challenges in effecting the hydrolysis of the glycosidic bond. 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Ed. 44/2012)</title></titleInfo><titleInfo type="alternative" contentType="CDATA" lang="en"><title>Inside Back Cover: The Reaction Coordinate of a Bacterial GH47 α‐Mannosidase: A Combined Quantum Mechanical and Structural Approach (Angew. Chem. Int. Ed. 44/2012)</title></titleInfo><name type="personal"><namePart type="given">Andrew J.</namePart><namePart type="family">Thompson</namePart><affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Jerome</namePart><namePart type="family">Dabin</namePart><affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Javier</namePart><namePart type="family">Iglesias‐Fernández</namePart><affiliation>Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)</affiliation><affiliation>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</affiliation><affiliation>Present address: Departament de Química Orgànica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona (Spain)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Albert</namePart><namePart type="family">Ardèvol</namePart><affiliation>Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)</affiliation><affiliation>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</affiliation><affiliation>Present address: Department of Chemistry and Applied, Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH‐6900 Lugano (Switzerland)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Zoran</namePart><namePart type="family">Dinev</namePart><affiliation>School of Chemistry and Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Parkville (Australia)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Assoc. Prof.</namePart><namePart type="given">Spencer J.</namePart><namePart type="family">Williams</namePart><affiliation>School of Chemistry and Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Parkville (Australia)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Omprakash</namePart><namePart type="family">Bande</namePart><affiliation>Université de Picardie Jules Vernes, Laboratoire des Glucides (CNRS‐FRE 3617), 33, Rue Saint Leu, 80039 Amiens (France)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Aloysius</namePart><namePart type="family">Siriwardena</namePart><affiliation>Université de Picardie Jules Vernes, Laboratoire des Glucides (CNRS‐FRE 3617), 33, Rue Saint Leu, 80039 Amiens (France)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Carl</namePart><namePart type="family">Moreland</namePart><affiliation>Institute for Cell and Molecular Biosciences, The Medical School, Newcastle University, Framlington Place, Newcastle upon Tyne, NE2 4HH (UK)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Dr.</namePart><namePart type="given">Ting‐Chou</namePart><namePart type="family">Hu</namePart><affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">David K.</namePart><namePart type="family">Smith</namePart><affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Prof.</namePart><namePart type="given">Harry J.</namePart><namePart type="family">Gilbert</namePart><affiliation>Institute for Cell and Molecular Biosciences, The Medical School, Newcastle University, Framlington Place, Newcastle upon Tyne, NE2 4HH (UK)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Prof.</namePart><namePart type="given">Carme</namePart><namePart type="family">Rovira</namePart><affiliation>Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)</affiliation><affiliation>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</affiliation><affiliation>Present address: Departament de Química Orgànica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona (Spain)</affiliation><affiliation>Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluís Companys 23, 08020 Barcelona (Spain)</affiliation><affiliation>E-mail: crovira@pcb.ub.es</affiliation><affiliation>Carme Rovira, Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)Gideon J. Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="termsOfAddress">Prof.</namePart><namePart type="given">Gideon J.</namePart><namePart type="family">Davies</namePart><affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</affiliation><affiliation>E-mail: gideon.davies@york.ac.uk</affiliation><affiliation>Carme Rovira, Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)Gideon J. Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="other" displayLabel="frontmatter" authority="ISTEX" authorityURI="https://content-type.data.istex.fr" valueURI="https://content-type.data.istex.fr/ark:/67375/XTP-7474895G-0">other</genre><originInfo><publisher>WILEY‐VCH Verlag</publisher><place><placeTerm type="text">Weinheim</placeTerm></place><dateIssued encoding="w3cdtf">2012-10-29</dateIssued><copyrightDate encoding="w3cdtf">2012</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><physicalDescription><extent unit="figures">1</extent><extent unit="tables">0</extent><extent unit="references">0</extent></physicalDescription><abstract type="graphical" lang="en">Mannosidases are glycoside hydrolases that face special stereoelectronic challenges in effecting the hydrolysis of the glycosidic bond. In their Communication on page 10997 ff., C. Rovira, G. J. Davies, and co‐workers use QM/MM calculations, supported by X‐ray structures of the enzyme with ligands mimicking the substrate, transition state, and product, to show that the free‐energy landscape of an isolated alpha‐mannoside is shaped on‐enzyme into a single conformational itinerary along the reaction coordinate.</abstract><subject lang="en"><genre>keywords</genre><topic>computational chemistry</topic><topic>conformation analysis</topic><topic>enzyme mechanisms</topic><topic>glycosidase inhibitor</topic><topic>mannose</topic></subject><relatedItem type="host"><titleInfo><title>Angewandte Chemie International Edition</title></titleInfo><titleInfo type="abbreviated"><title>Angew. Chem. Int. Ed.</title></titleInfo><genre type="journal" authority="ISTEX" authorityURI="https://publication-type.data.istex.fr" valueURI="https://publication-type.data.istex.fr/ark:/67375/JMC-0GLKJH51-B">journal</genre><subject><genre>article-category</genre><topic>Cover Picture</topic></subject><identifier type="ISSN">1433-7851</identifier><identifier type="eISSN">1521-3773</identifier><identifier type="DOI">10.1002/(ISSN)1521-3773</identifier><identifier type="PublisherID">ANIE</identifier><part><date>2012</date><detail type="volume"><caption>vol.</caption><number>51</number></detail><detail type="issue"><caption>no.</caption><number>44</number></detail><extent unit="pages"><start>11171</start><end>11171</end><total>1</total></extent></part></relatedItem><identifier type="istex">7082E023ECD860150AB94F2C90F3699B5D6D2296</identifier><identifier type="ark">ark:/67375/WNG-B7W7D6QS-C</identifier><identifier type="DOI">10.1002/anie.201207917</identifier><identifier type="ArticleID">ANIE201207917</identifier><accessCondition type="use and reproduction" contentType="copyright">Copyright © 2012 WILEY‐VCH Verlag GmbH & Co. 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