Search Result "fragment molecular orbital (FMO) method"
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
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
Structure-Based Analysis of the Molecular Recognitions Between HIV-1 TAR-RNA and Transcription Factor Nuclear Factor-kappaB (NFkB)
Journal: Current Topics in Medicinal Chemistry
Volume: 12 Issue: 8 Year: 2012 Page: 814-827
Author(s): Mahmud Tareq Hassan Khan,Carlo Mischiati,Arjumand Ather,Tatsuya Ohyama,Kenichi Dedachi,Monica Borgatti,Noriyuki Kurita,Roberto Gambari
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
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
Computational Approaches in Evaluating the 5-HT Subtype Receptor Mechanism of Action for Developing Novel Chemical Entities
Ebook: Frontiers in Computational Chemistry
Volume: 7 Year: 2024
Author(s):
Doi: 10.2174/9789815179033124070003
Perspective on the Role of Quantum Mechanical Calculations on Cellular Molecular Interactions
Ebook: Frontiers in Computational Chemistry
Volume: 7 Year: 2024
Author(s):
Doi: 10.2174/9789815179033124070002
Studying Double Group Transfer Reactions by Means of Computational Methods
Journal: Current Organic Chemistry
Volume: 14 Issue: 1 Year: 2010 Page: 1578-1585
Author(s): Israel Fernandez, Fernando P. Cossio
In Silico Studies in Drug Research Against Neurodegenerative Diseases
Journal: Current Neuropharmacology
Volume: 16 Issue: 6 Year: 2018 Page: 664-725
Author(s): Farahnaz Rezaei Makhouri,Jahan B. Ghasemi