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Modelling Molecular Structure and Reactivity in Biological Systems
Edited by
Kevin Naidoo;
Kevin Naidoo
University of Cape Town, South Africa
Search for other works by this author on:
Martin Field;
Martin Field
Institut de Biologie Structurale, France
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Michael Hann
Michael Hann
GlaxoSmithKline, UK
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Hardback ISBN:
978-0-85404-668-3
PDF ISBN:
978-1-84755-537-3
No. of Pages:
304
Publication date:
27 Sep 2006
About this book
Computational and theoretical tools for understanding biological processes at the molecular level is an exciting and innovative area of science. Using these methods to study the structure, dynamics and reactivity of biomacromolecules in solution, computational chemistry is becoming an essential tool, complementing the more traditional methods for structure and reactivity determination. Modelling Molecular Structure and Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design. Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic structure. The use of Free Energy calculations for the elucidation of reaction mechanisms in enzymatic systems is also discussed. Subsequent sections focus on drug design and the use of database methods to determine ADME (absorption, distribution, metabolism, excretion) properties. This book provides a complete reference on state of the art computational chemistry practised on biological systems. It is ideal for researchers in the field of computational chemistry interested in its application to biological systems.
Modelling Molecular Structure and Reactivity in Biological Systems, The Royal Society of Chemistry, 2006.
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$154.00
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Modelling Molecular Structure and Reactivity in Biological Systems
$154.00
Table of contents
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Electroweak Quantum Chemistry and the Dynamics of Parity Violation in Chiral Moleculesp3-38ByMartin QuackMartin QuackETH Zürich, Laboratory for Physical ChemistryWolfgang-Pauli-Str. 10CH-8093ZürichSwitzerlandSearch for other works by this author on:
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Characterization of Protein Folding/Unfolding at Atomic Resolutionp39-48ByR. Day;R. Day1Biomolecular Structure and Design Program, University of WashingtonSeattleWA98195-7610Search for other works by this author on:V. DaggettV. Daggett1Biomolecular Structure and Design Program, University of WashingtonSeattleWA98195-76102Department of Medicinal Chemistry, University of WashingtonSeattleWA98195-7610Search for other works by this author on:
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The Role of Attractive Forces on the Dewetting of Large Hydrophobic Solutesp49-57ByNiharendu Choudbury;Niharendu ChoudburyDepartment of Chemistry, University of HoustonHoustonTX77204-5003USA
1 Search for other works by this author on:B. Montgomery PettitB. Montgomery PettitDepartment of Chemistry, University of HoustonHoustonTX77204-5003USA2 Search for other works by this author on: -
Structure and Mechanism of the ATPase VCP/p97: Computational Challenges for Structure Determination at Low Resolutionp58-65ByA.T. Brunger;A.T. Brunger1Howard Hughes Medical Institute and Departments of Molecular and Cellular Physiology, Neurology and Neurological Sciences, and Stanford Synchrotron Radiation LaboratoryJ.H. Clark Center E300C, 318 Campus DriveStanfordCA94305USASearch for other works by this author on:B. DeLaBarreB. DeLaBarre1Howard Hughes Medical Institute and Departments of Molecular and Cellular Physiology, Neurology and Neurological Sciences, and Stanford Synchrotron Radiation LaboratoryJ.H. Clark Center E300C, 318 Campus DriveStanfordCA94305USASearch for other works by this author on:
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Theoretical Analysis of Mechanochemical Coupling in the Biomolecular Motor Myosinp66-75ByQ. CuiQ. CuiDepartment of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison1101 University AvenueMadisonWI53706Search for other works by this author on:
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Molecular Dynamics and Neutron Diffraction Studies of the Structuring of Water by Carbohydrates and Other Solutesp76-82ByJ.W. Brady;J.W. Brady1Department of Food Science, Cornell UniversityIthacaNY14853USASearch for other works by this author on:P.E. Mason;P.E. Mason1Department of Food Science, Cornell UniversityIthacaNY14853USASearch for other works by this author on:G.W. Neilson;G.W. Neilson2H.H. Wills Physics Laboratory, University of BristolBristolBS8 1TLUKSearch for other works by this author on:J.E. Enderby;J.E. Enderby2H.H. Wills Physics Laboratory, University of BristolBristolBS8 1TLUKSearch for other works by this author on:M.-L. Saboungi;M.-L. Saboungi3Centre de Recherche sur la Matière Divisée1 bis rue de la Férollerie45071OrléansFRANCESearch for other works by this author on:K. Ueda;K. Ueda4Department of Material Science, Yokohama National UniversityYokohama240-8501JAPANSearch for other works by this author on:K.J. NaidooK.J. Naidoo5Department of Chemistry, University of Cape TownRondebosch7701SOUTH AFRICASearch for other works by this author on:
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From Prion Protein to Anticancer Drugs: QM/MM Car-Parrinello Simulations of Biological Systems with Transition Metal Ionsp85-100ByM.C. Colombo;M.C. Colombo1Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne1015LausanneSwitzerlandSearch for other works by this author on:C. Gossens;C. Gossens1Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne1015LausanneSwitzerlandSearch for other works by this author on:I. Tavernelli;I. Tavernelli1Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne1015LausanneSwitzerlandSearch for other works by this author on:U. RothlisbergerU. Rothlisberger1Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne1015LausanneSwitzerlandSearch for other works by this author on:
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Theoretical Studies of Photodynamic Drugs and Phototoxic Reactionsp119-131ByRita C. Guedes;Rita C. Guedes1Department of Natural Sciences and Örebro Life Science Center, Örebro University701 82ÖrebroSweden
2 Search for other works by this author on:Xiao Yi Li;Xiao Yi Li1Department of Natural Sciences and Örebro Life Science Center, Örebro University701 82ÖrebroSwedenSearch for other works by this author on:Daniel dos Santos;Daniel dos Santos1Department of Natural Sciences and Örebro Life Science Center, Örebro University701 82ÖrebroSweden3 Search for other works by this author on:Leif A. ErikssonLeif A. Eriksson1Department of Natural Sciences and Örebro Life Science Center, Örebro University701 82ÖrebroSwedenSearch for other works by this author on: -
Acid/Base-Properties of Radicals Involved in Enzyme-Mediated 1,2-Migration Reactionsp132-140ByK. Nakata;K. Nakata1Department of Chemistry and Biochemistry, LMU München, Butenandtstrasse 5-13, D-82131 München, Germany
2 Search for other works by this author on:H. ZipseH. Zipse1Department of Chemistry and Biochemistry, LMU München, Butenandtstrasse 5-13, D-82131 München, GermanySearch for other works by this author on: -
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Assessment and Tuning of a Poisson Boltzmann Program that Utilizes the Specialized Computer Chip MD-GRAPE-2 and Analysis of the Effect of Counter Ionsp151-162ByS. HöfingerS. Höfinger1Novartis Institutes for BioMedical Research, Vienna, IK@N, ISSBrunner Straße 59A-1235ViennaAustria
2 Search for other works by this author on: -
Intrinsic Isotope Effects - The Holy Graal of Studies of Enzyme-Catalyzed Reactionsp163-173ByA. Dybała-Defratyka;A. Dybała-DefratykaInstitute of Applied Radiation Chemistry, Department of Chemistry, Technical UniversityŻeromskiego 11690-924 Łódź (Lodz)PolandSearch for other works by this author on:R. A. Kwiecień;R. A. KwiecieńInstitute of Applied Radiation Chemistry, Department of Chemistry, Technical UniversityŻeromskiego 11690-924 Łódź (Lodz)PolandSearch for other works by this author on:D. Sicińska;D. SicińskaInstitute of Applied Radiation Chemistry, Department of Chemistry, Technical UniversityŻeromskiego 11690-924 Łódź (Lodz)PolandSearch for other works by this author on:P. PanethP. PanethInstitute of Applied Radiation Chemistry, Department of Chemistry, Technical UniversityŻeromskiego 11690-924 Łódź (Lodz)PolandSearch for other works by this author on:
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Suicide Inactivation in the Coenzyme B12-Dependent Enzyme Diol Dehydratasep174-180ByGregory M. Sandala;Gregory M. Sandala1School of Chemistry, University of SydneySydneyNSW2006Australia2Research School of Chemistry, Australian National UniversityCanberraACT0200AustraliaSearch for other works by this author on:David M. Smith;David M. Smith3Division of Organic Chemistry and Biochemistry, Rudjer Boskovic InstituteZagreb10002CroatiaSearch for other works by this author on:Michelle L. Coote;Michelle L. Coote2Research School of Chemistry, Australian National UniversityCanberraACT0200AustraliaSearch for other works by this author on:Leo RadomLeo Radom1School of Chemistry, University of SydneySydneyNSW2006Australia2Research School of Chemistry, Australian National UniversityCanberraACT0200AustraliaSearch for other works by this author on:
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Simulations of Phosphoryl Transfer Reactions Using Multi-Scale Quantum Modelsp181-192ByBrent A. Gregersen;Brent A. Gregersen1Department of Chemistry, University of Minnesota207 Pleasant St. SEMinneapolisMN55455-0431Search for other works by this author on:Timothy J. Giese;Timothy J. Giese1Department of Chemistry, University of Minnesota207 Pleasant St. SEMinneapolisMN55455-0431Search for other works by this author on:Yun Liu;Yun Liu1Department of Chemistry, University of Minnesota207 Pleasant St. SEMinneapolisMN55455-0431Search for other works by this author on:Evelyn Mayaan;Evelyn Mayaan1Department of Chemistry, University of Minnesota207 Pleasant St. SEMinneapolisMN55455-0431Search for other works by this author on:Kwangho Nam;Kwangho Nam1Department of Chemistry, University of Minnesota207 Pleasant St. SEMinneapolisMN55455-0431Search for other works by this author on:Kevin Range;Kevin Range1Department of Chemistry, University of Minnesota207 Pleasant St. SEMinneapolisMN55455-0431Search for other works by this author on:Darrin M. YorkDarrin M. York1Department of Chemistry, University of Minnesota207 Pleasant St. SEMinneapolisMN55455-0431Search for other works by this author on:
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Selectivity and Affinity of Matrix Metalloproteinase Inhibitorsp193-205ByV. Lukacova;V. Lukacova1Department of Pharmaceutical Sciences, North Dakota State UniversityFargoND58105USASearch for other works by this author on:A. Khandelwal;A. Khandelwal1Department of Pharmaceutical Sciences, North Dakota State UniversityFargoND58105USASearch for other works by this author on:Y. Zhang;Y. Zhang1Department of Pharmaceutical Sciences, North Dakota State UniversityFargoND58105USASearch for other works by this author on:D. Comez;D. Comez2Department of Mathematics, North Dakota State UniversityFargoND58105USASearch for other works by this author on:D.M. Kroll;D.M. Kroll3Department of Physics, North Dakota State UniversityFargoND58105USASearch for other works by this author on:S. BalazS. Balaz1Department of Pharmaceutical Sciences, North Dakota State UniversityFargoND58105USASearch for other works by this author on:
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Investigations of Catalytic Reaction Mechanisms of Biological Macromolecules by Using First Principles and Combined Classical Molecular Dynamics Methodsp206-216ByMauro Boero;Mauro Boero1Institute of Physics, University of Tsukuba1-1-1 Tennodai, TsukubaIbaraki305-8571JapanSearch for other works by this author on:Masaru TatenoMasaru Tateno2Center for Biological Resources and Bioinformatics, Tokyo Institute of Technology4259 Nagatsuda, Midori-kuYokohama226-8501JapanSearch for other works by this author on:
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Changing Paradigms in Drug Discoveryp219-232ByHugo KubinyiHugo KubinyiUniversity of HeidelbergGermanySearch for other works by this author on:
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A Tale of Two States: Reactivity of Cytocrome P450 Enzymesp233-248ByS. ShaikS. ShaikDepartment of Chemistry, and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew UniversityJerusalem91904IsraelSearch for other works by this author on:
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Improving Catalytic Antibodies by Means of Computational Techniquesp261-268BySergio Martí;Sergio Martí1Departament de Ciències Experimental; Universitat Jaume IBox 224CastellónSpainTel. +34964728084Fax. +34964728066Search for other works by this author on:Juan Andrés;Juan Andrés1Departament de Ciències Experimental; Universitat Jaume IBox 224CastellónSpainTel. +34964728084Fax. +34964728066Search for other works by this author on:Vicent Moliner;Vicent Moliner1Departament de Ciències Experimental; Universitat Jaume IBox 224CastellónSpainTel. +34964728084Fax. +34964728066Search for other works by this author on:Estanislao Silla;Estanislao Silla1Departament de Ciències Experimental; Universitat Jaume IBox 224CastellónSpainTel. +34964728084Fax. +349647280662Departament de Química Física/ IcMol; Universidad de Valencia46100BurjasotSpainTel. +34963544880Fax. +34963544564Search for other works by this author on:Iñaki Tuñón;Iñaki Tuñón2Departament de Química Física/ IcMol; Universidad de Valencia46100BurjasotSpainTel. +34963544880Fax. +34963544564Search for other works by this author on:Juan BertránJuan Bertrán3Departament de Química; Universitat Autònoma de Barcelona08193BellaterraSpainSearch for other works by this author on:
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The “Theoretical” Chemistry of Alzheimer's Disease: The Radical Modelp269-282ByPatrick Brunelle;Patrick BrunelleDepartment of Chemistry, University of CalgaryCalgaryABT2N 1N4CanadaSearch for other works by this author on:Duilio F. Raffa;Duilio F. RaffaDepartment of Chemistry, University of CalgaryCalgaryABT2N 1N4CanadaSearch for other works by this author on:Gail A. Rickard;Gail A. RickardDepartment of Chemistry, University of CalgaryCalgaryABT2N 1N4CanadaSearch for other works by this author on:Rodolfo Gómez-Balderas;Rodolfo Gómez-BalderasDepartment of Chemistry, University of CalgaryCalgaryABT2N 1N4CanadaSearch for other works by this author on:David A. Armstrong;David A. ArmstrongDepartment of Chemistry, University of CalgaryCalgaryABT2N 1N4CanadaSearch for other works by this author on:Arvi RaukArvi RaukDepartment of Chemistry, University of CalgaryCalgaryABT2N 1N4CanadaSearch for other works by this author on:
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1 Search for other works by this author on:Brett A. Tounge;Brett A. ToungeJohnson & Johnson Pharmaceutical Research and DevelopmentP.O. Box 776, Welsh and McKean RoadsSpring HousePennsylvania19477USASearch for other works by this author on:Charles H ReynoldsCharles H ReynoldsJohnson & Johnson Pharmaceutical Research and DevelopmentP.O. Box 776, Welsh and McKean RoadsSpring HousePennsylvania19477USASearch for other works by this author on:
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