Search Result "QM/MM analysis"
QM/MM Insight on Enzymatic Reactions of Glycosyltransferases
Journal: Mini-Reviews in Organic Chemistry
Volume: 8 Issue: 3 Year: 2011 Page: 263-269
Author(s): Igor Tvaroska
Using QM/MM Methods for the Exploration of Electron Transfer Pathways
Journal: Current Inorganic Chemistry (Discontinued)
Volume: 2 Issue: 3 Year: 2012 Page: 263-272
Author(s): Maria F. Lucas,Diego Masone,Suwipa Saen-oon,Frank Wallrapp,Victor Guallar
Docking Modes of BB-3497 into the PDF Active Site â A Comparison of the Pure MM and QM/MM Based Docking Strategies
Journal: Current Computer-Aided Drug Design
Volume: 10 Issue: 4 Year: 2014 Page: 315-326
Author(s): Tripti Kumari,Upasana Issar,Rita Kakkar
QSAR and QM/MM Approaches Applied to Drug Metabolism Prediction
Journal: Mini-Reviews in Medicinal Chemistry
Volume: 12 Issue: 6 Year: 2012 Page: 573-582
Author(s): R. C. Braga,C. H. Andrade
Advances in Binding Free Energies Calculations: QM/MM-Based Free Energy Perturbation Method for Drug Design
Journal: Current Pharmaceutical Design
Volume: 19 Issue: 26 Year: 2013 Page: 4674-4686
Author(s): R.S. Rathore,M. Sumakanth,M. Siva Reddy,P. Reddanna,Allam Appa Rao,Mark D. Erion,M.R. Reddy
Combined Quantum and Molecular Mechanics (QM/MM) Approaches to Simulate Ultrafast Photodynamics in Biological Systems
Journal: Current Organic Chemistry
Volume: 21 Issue: 7 Year: 2017 Page: 586-601
Author(s): Oliver Weingart
Molecular Insight and Binding Pattern Analysis of Shikonin as a Potential VEGFR-2 Inhibitor
Journal: Current Enzyme Inhibition
Volume: 13 Issue: 3 Year: 2017 Page: 235-244
Author(s): Raju Dash,Md. Junaid,Nazrul Islam,Md. Forhad Chowdhury Akash,Md. Imran Khan,Md. Arifuzzaman,Mahmuda Khatun,S. M. Zahid Hosen
Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization
Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 23 Year: 2017 Page: 2663-2680
Author(s): Alejandro Crespo,Agustina Rodriguez-Granillo,Victoria T. Lim
Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations
Journal: Mini-Reviews in Medicinal Chemistry
Volume: 16 Issue: 14 Year: 2016 Page: 1112-1124
Author(s): Jacopo Sgrignani,Andrea Cavalli,Giorgio Colombo,Alessandra Magistrato
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