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

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 Lepsík,Pavel Hobza

Research Article

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

An Overview of Fuel Cells and Simulation Models: Review on Solid Oxide Fuel Cells

Journal: Current Physical Chemistry
Volume: 5 Issue: 3 Year: 2015 Page: 223-252
Author(s): Jose G. S. Canchaya, Nelson C. Furtado, Carlton A. Taft

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