Search Result "QM-MM e-pathway"
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
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
QM/MM Modelling of Drug-Metabolizing Enzymes
Journal: Current Topics in Medicinal Chemistry
Volume: 14 Issue: 11 Year: 2014 Page: 1339-1347
Author(s): Richard Lonsdale,Adrian J. Mulholland
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
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
Quantum Mechanical Scoring: Structural and Energetic Insights into Cyclin-Dependent Kinase 2 Inhibition by Pyrazolo[1,5-a]pyrimidines
Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 1 Year: 2013 Page: 118-129
Author(s): Pathik S. Brahmkshatriya,Petr Dobes,Jindrich Fanfrlik,Jan Rezac,Kamil Paruch,Agnieszka Bronowska,Martin LepsÃk,Pavel Hobza
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
Modelling and Predicting Enzyme Enantioselectivity: the Aid of Computational Methods for the Rational use of Lipase B from Candida antarctica
Journal: Current Biotechnology
Volume: 4 Issue: 2 Year: 2015 Page: 87-99
Author(s): Valerio Ferrario,Cynthia Ebert,Patrizia Nitti,Giuliana Pitacco,Lucia Gardossi