Search Result "molecular modeling (MM)"
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
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 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
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
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
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
QSAR and QM/MM Approaches Applied to Drug Metabolism Prediction
Journal: Mini-Reviews in Medicinal Chemistry
Volume: 12 Issue: 6 Year: 2012 Page: 573-582
Author(s): R. C. Braga,C. H. Andrade
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
Molecular Modeling as a Tool for Drug Discovery
Journal: Current Drug Targets
Volume: 9 Issue: 1 Year: 2008 Page: 1084-1091
Author(s): Guy Barros Barcellos, Ivani Pauli, Rafael Andrade Caceres, Luis Fernando Saraiva Macedo Timmers, Raquel Dias, Walter Filgueira de Azevedo Jr
Design and Prediction of ADME/Tox Properties of Novel Magnolol Derivativesas Anticancer Agents for NSCLC Using 3D-QSAR, Molecular Docking,MOLCAD and MM-GBSA Studies
Journal: Letters in Drug Design & Discovery
Volume: 20 Issue: 5 Year: 2023 Page: 545-569
Author(s):