Search Result "quantum mechanical calculations"
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
Perspective on the Role of Quantum Mechanical Calculations on Cellular Molecular Interactions
Ebook: Frontiers in Computational Chemistry
Volume: 7 Year: 2024
Author(s):
Doi: 10.2174/97898151790331240700005
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
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 Mechanical (QM) Calculations Applied to ADMET Drug Prediction: A Review
Journal: Current Drug Metabolism
Volume: 18 Issue: 6 Year: 2017 Page: 511-526
Author(s): E. F. Silva-Júnior,T. M. Aquino,J. X. Araújo-Júnior
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
Accelerating Quantum Chemistry Calculations with Graphical Processing Units - Toward in High-Density (HD) Silico Drug Discovery
Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 3 Year: 2013 Page: 396-401
Author(s): Yohsuke Hagiwara,Kazuki Ohno,Masaya Orita,Ryota Koga,Toshio Endo,Yutaka Akiyama,Masakazu Sekijima
Quantum Mechanics Modeling of Oxetanes as Epoxide Hydrolase Substrates
Journal: Letters in Drug Design & Discovery
Volume: 20 Issue: 9 Year: 2023 Page: 1372-1379
Author(s):
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
Molecular Docking and Semi-Empirical Quantum Studies on Cholesterol with Cyclodextrins
Journal: Current Nutrition & Food Science
Volume: 14 Issue: 3 Year: 2018 Page: 204-210
Author(s): Boubaker Hosouna,Ashraf A.A. Abdusalam,Hassan Y. Aboul-Enein,Hebatallah A. Wagdy