Search Result "quantum calculations"


A Perspective on Quantum Mechanics Calculations in ADMET Predictions

Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 1 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

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

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

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

Conformational Analysis of Ac-NPGQ-NH2 and Ac-VPaH-NH2 by Vibrational Circular Dichroism Spectroscopy Combined with Molecular Dynamics and Quantum Chemical Calculations

Journal: Protein & Peptide Letters
Volume: 14 Issue: 4 Year: 2007 Page: 353-359
Author(s): Attila Borics, Richard F. Murphy, Sandor Lovas

Research Article

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

GAMESS As a Free Quantum-Mechanical Platform for Drug Research

Journal: Current Topics in Medicinal Chemistry
Volume: 12 Issue: 1 Year: 2012 Page: 2013-2033
Author(s): Yuri Alexeev, Michael P. Mazanetz, Osamu Ichihara, Dmitri G. Fedorov

Exponential time series in lattice quantum field theory

Ebook: Young People’s Visions of the World
Volume: 1 Year: 2010
Author(s): Saul D. Cohen,George T. Fleming,Huey-Wen Lin

Research Article

Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations

Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 2 Year: 2020 Page: 93-103
Author(s): Piotr Kawczak,Leszek Bober,Tomasz Bączek

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