Search Result "quantum chemistry calculations"

Perspectives in Quantum Nanobiology and Biophysical Chemistry

Journal: Current Physical Chemistry
Volume: 3 Issue: 1 Year: 2013 Page: 4-8
Author(s): Henrik G. Bohr

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

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

Peroxidase Activity of Organic Selenides: Mechanistic Insights from Quantum Chemistry

Journal: Current Organic Chemistry
Volume: 20 Issue: 2 Year: 2016 Page: 189-197
Author(s): Lando P. Wolters,Laura Orian

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

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

Localization and Localizability in Quantum Organic Chemistry: Localized Orbitals and Localization Functions

Journal: Current Organic Chemistry
Volume: 15 Issue: 2 Year: 2011 Page: 3555-3565
Author(s): Bernard Silvi, Peter Reinhardt

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

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 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

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