Search Result "QM/MM FEP"
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
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
Free Energy Calculations to Estimate Ligand-Binding Affinities in Structure-Based Drug Design
Journal: Current Pharmaceutical Design
Volume: 20 Issue: 20 Year: 2014 Page: 3323-3337
Author(s): M. Rami Reddy,C. Ravikumar Reddy,R. S. Rathore,Mark D. Erion,P. Aparoy,R. Nageswara Reddy,P. Reddanna
Current State-of-the-art for Quantum Mechanics-based Methods in Drug Design
Ebook: New Developments in Medicinal Chemistry
Volume: 1 Year: 2010
Author(s): Carlton Anthony Taft,Carlos Henrique Tomich de Paula da Silva
Doi: 10.2174/978160805127411001010001
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
Flexibility in the Molecular Design of Acetylcholinesterase Reactivators: Probing Representative Conformations by Chemometric Techniques and Docking/QM Calculations
Journal: Letters in Drug Design & Discovery
Volume: 13 Issue: 5 Year: 2016 Page: 360-371
Author(s): Willian E.A. de Lima,Ander F. Pereira,Alexandre A. de Castro,Elaine F.F. da Cunha,Teodorico C. Ramalho
Recent Advances in ProteinâLigand Interactions: Molecular Dynamics Simulations and Binding Free Energy
Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 4 Year: 2013 Page: 518-531
Author(s): Kshatresh Dutta Dubey,Rakesh Kumar Tiwari,Rajendra Prasad Ojha
Multiscale Molecular Dynamics of Protein Aggregation
Journal: Current Protein & Peptide Science
Volume: 12 Issue: 3 Year: 2011 Page: 221-234
Author(s): Cesar L. Avila, Nils J. D. Drechsel, Raul Alcantara, Jordi Villa-Freixa
Current State-of-the-art for Virtual Screening and Docking Methods
Ebook: New Developments in Medicinal Chemistry
Volume: 2 Year: 2014
Author(s): Carlton Anthony Taft,Carlos Henrique Tomich de Paula da Silva
Doi: 10.2174/9781608059546114020004