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

Review Article

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

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

Research Article

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

Mini-Review Article

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

Research Article

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):

Fundamentals of Analysis in Quantum Mechanics

Ebook: Fundamentals of Analysis of Physics
Volume: 1 Year: 2022
Author(s):
Doi: 10.2174/9789815049107122010005

Quantum Mechanical Methods for Drug Design

Journal: Current Topics in Medicinal Chemistry
Volume: 10 Issue: 1 Year: 2010 Page: 33-45
Author(s): Ting Zhou, Danzhi Huang, Amedeo Caflisch

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

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