Search Result "quantum mechanics/molecular mechanics"
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
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
Perspective on the Role of Quantum Mechanical Calculations on Cellular Molecular Interactions
Ebook: Frontiers in Computational Chemistry
Volume: 7 Year: 2024
Author(s):
Doi: 10.2174/9789815179033124070002
A Perspective on Quantum Mechanics Calculations in ADMET Predictions
Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 11 Year: 2013 Page: 1257-1272
Author(s): J. Phillip Bowen,Osman F. Guner
GAMESS As a Free Quantum-Mechanical Platform for Drug Research
Journal: Current Topics in Medicinal Chemistry
Volume: 12 Issue: 18 Year: 2012 Page: 2013-2033
Author(s): Yuri Alexeev,Michael P. Mazanetz,Osamu Ichihara,Dmitri G. Fedorov
A Review of Density Functional Theory Quantum Mechanics as Applied to Pharmaceutically Relevant Systems
Journal: Current Computer-Aided Drug Design
Volume: 3 Issue: 4 Year: 2007 Page: 290-296
Author(s): Shenna M. LaPointe, Donald F. Weaver
The Study of Interaction of Melphalan with SWCNT- BNNT ThroughForce Fields Molecular Mechanics and Quantum Calculations in DifferentSolvents and Temperatures
Journal: Letters in Organic Chemistry
Volume: 20 Issue: 7 Year: 2023 Page: 657-671
Author(s): Mohammad Hassan Jamshidi
Quantum Pharmacology for Infectious Diseases: A Molecular Connectivity Approach
Journal: Current Computer-Aided Drug Design
Volume: 8 Issue: 3 Year: 2012 Page: 249-254
Author(s): Shailza Singh
Development, Validation, and Applications of Anisotropic Polarizable Molecular Mechanics to Study Ligand and Drug-Receptor Interactions
Journal: Current Pharmaceutical Design
Volume: 12 Issue: 1 Year: 2006 Page: 2121-2158
Author(s): Nohad Gresh
Combined Quantum and Molecular Mechanics (QM/MM) Approaches to Simulate Ultrafast Photodynamics in Biological Systems
Journal: Current Organic Chemistry
Volume: 21 Issue: 7 Year: 2017 Page: 586-601
Author(s): Oliver Weingart