Search Result "quantum 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

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

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

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

Quantum Chemical Study of Fe Doped ZnO Nanoclusters

Journal: Micro and Nanosystems
Volume: 5 Issue: 1 Year: 2013 Page: 14-21
Author(s): Shamoon Ahmad Siddiqui,M.M. Abdullah

Quantum Chemical Methods for Calculation of Non-Covalent Interactions in Biological Molecules

Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 314-323
Author(s): Sarah Aldulaijan,James A. Platts

Single-Electron States in Quantum Well (Quantum Film) in the Presence of External Uniform Electrostatic Field

Ebook: Effect of Static Electric Fields on The Electronic And Optical Properties of Layered Semiconductor Nanostructures
Volume: 1 Year: 2015
Author(s): Volodya Artavazd Harutyunyan
Doi: 10.2174/9781681080802115010003

Research Article

Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 21 Issue: 7 Year: 2018 Page: 468-475
Author(s): Piotr Kawczak,Leszek Bober,Tomasz Bączek

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

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