Search Result "Ab initio fragment molecular orbital (FMO)"

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

Novel Quantitative Structure-Activity Studies of HIV-1 Protease Inhibitors of the Cyclic Urea Type Using Descriptors Derived from Molecular Dynamics and Molecular Orbital Calculations

Journal: Current Computer-Aided Drug Design
Volume: 5 Issue: 1 Year: 2009 Page: 38-55
Author(s): Tatsusada Yoshida, Toshio Fujita, Hiroshi Chuman

Sialic Acid Recognition of the Pandemic Influenza 2009 H1N1 Virus: Binding Mechanism Between Human Receptor and Influenza Hemagglutinin

Journal: Protein & Peptide Letters
Volume: 18 Issue: 5 Year: 2011 Page: 530-539
Author(s): Kaori Fukuzawa, Katsumi Omagari, Katsuhisa Nakajima, Eri Nobusawa, Shigenori Tanaka

Computational Insights into Binding of Bisphosphates to Farnesyl Pyrophosphate Synthase

Journal: Current Medicinal Chemistry
Volume: 18 Issue: 2 Year: 2011 Page: 220-233
Author(s): K. Ohno, K. Mori, M. Orita, M. Takeuchi

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

Specific Noncovalent Interactions at Protein-Ligand Interface: Implications for Rational Drug Design

Journal: Current Medicinal Chemistry
Volume: 19 Issue: 2 Year: 2012 Page: 226-238
Author(s): P. Zhou, J. Huang, F. Tian

Receptor-based 3D-QSAR in Drug Design: Methods and Applications in Kinase Studies

Journal: Current Topics in Medicinal Chemistry
Volume: 16 Issue: 13 Year: 2016 Page: 1463-1477
Author(s): Cheng Fang,Zhiyan Xiao

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

The Relevance of Protein-Ligand Interaction Profiles in Computer-Aided Novel Compound Design and Applications

Journal: Current Bioinformatics
Volume: 6 Issue: 3 Year: 2011 Page: 383-388
Author(s): Daniel L. Clinciu, Jinn-Moon Yang, Kai-Cheng Hsu, Chi-Chun Lo, Steve Wallace, Hsiao-Cheng Yu

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

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