Search Result "molecular mechanics (MM)"
Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Simulation:A Tool for Structure-Based Drug Design and Discovery
Journal: Mini-Reviews in Medicinal Chemistry
Volume: 22 Issue: 8 Year: 2022 Page: 1096-1107
Author(s): Vivek K. Vyas,Prajakta U. Kulkarni
Molecular Mechanics
Journal: Current Pharmaceutical Design
Volume: 20 Issue: 20 Year: 2014 Page: 3281-3292
Author(s): Kenno Vanommeslaeghe,Olgun Guvench,Alexander D. MacKerell Jr.
Molecular Recognition by beta-Cyclodextrin Derivatives: FEP vs MM / PBSA Study
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 4 Issue: 8 Year: 2001 Page: 605-611
Author(s): I. Bea, E. cervello, P. A. Kollman, C. jaime
Docking Modes of BB-3497 into the PDF Active Site â A Comparison of the Pure MM and QM/MM Based Docking Strategies
Journal: Current Computer-Aided Drug Design
Volume: 10 Issue: 4 Year: 2014 Page: 315-326
Author(s): Tripti Kumari,Upasana Issar,Rita Kakkar
QM/MM Insight on Enzymatic Reactions of Glycosyltransferases
Journal: Mini-Reviews in Organic Chemistry
Volume: 8 Issue: 3 Year: 2011 Page: 263-269
Author(s): Igor Tvaroska
QM/MM Modelling of Drug-Metabolizing Enzymes
Journal: Current Topics in Medicinal Chemistry
Volume: 14 Issue: 11 Year: 2014 Page: 1339-1347
Author(s): Richard Lonsdale,Adrian J. Mulholland
Tuning the Solvation Term in the MM-PBSA/GBSA Binding Affinity Predictions
Ebook: Frontiers in Computational Chemistry
Volume: 1 Year: 2015
Author(s): Irene Maffucci,Alessandro Contini
Doi: 10.2174/9781608058648115010005
Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques
Journal: Current Pharmaceutical Design
Volume: 20 Issue: 20 Year: 2014 Page: 3293-3302
Author(s): Richard A. Bryce,Ian H. Hillier
Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models
Journal: Current Computer-Aided Drug Design
Volume: 2 Issue: 3 Year: 2006 Page: 287-306
Author(s): Junmei Wang, Tingjun Hou, Xiaojie Xu
Using QM/MM Methods for the Exploration of Electron Transfer Pathways
Journal: Current Inorganic Chemistry (Discontinued)
Volume: 2 Issue: 3 Year: 2012 Page: 263-272
Author(s): Maria F. Lucas,Diego Masone,Suwipa Saen-oon,Frank Wallrapp,Victor Guallar