Transition state docking: A probe for noncovalent catalysis in biological systems. Application to antibody-catalyzed ester hydrolysis
- 14 November 2001
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 23 (1), 84-95
- https://doi.org/10.1002/jcc.10019
Abstract
No abstract availableKeywords
This publication has 62 references indexed in Scilit:
- QM and QM–FE simulations on reactions of relevance to enzyme catalysis: trypsin, catechol O-methyltransferase, β-lactamase and pseudouridine synthaseJournal of the Chemical Society, Perkin Transactions 2, 2000
- Combined Quantum Mechanical/Molecular Mechanical Methodologies Applied to Biomolecular SystemsAccounts of Chemical Research, 1999
- The elucidation of enzymatic reaction mechanisms by computer simulation: Human immunodeficiency virus protease catalysisJournal of Molecular Structure: THEOCHEM, 1998
- Hybrid ab Initio Quantum Mechanics/Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions: The Nucleophilic Attack in SubtilisinThe Journal of Physical Chemistry B, 1998
- HIV-1 protease cleavage mechanism: A theoretical investigation based on classical MD simulation and reaction path calculations using a hybrid QM/MM potentialJournal of Molecular Structure: THEOCHEM, 1998
- Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4Journal of Computer-Aided Molecular Design, 1996
- pH Influences on the Crystal Structures and Mechanistic Properties of a Hydrolytic AntibodyIsrael Journal of Chemistry, 1996
- Tetrahedral intermediate formation in the acylation step of acetylcholinesterases. A combined quantum chemical and molecular mechanical modelJournal of Molecular Structure: THEOCHEM, 1994
- Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approachesChemical Reviews, 1993
- Oxyanion Hole Interactions in Serine and Cysteine ProteasesBiological Chemistry Hoppe-Seyler, 1992