Search Result "Molecular Mechanics Poisson-Boltzmann/surface area (MM-PBSA)approach"

Tuning the Solvation Term in the MM-PBSA/GBSA Binding Affinity Predictions

Ebook: Frontiers in Computational Chemistry
Volume: 1 Year: 2015
Author(s): Irene Maffucci,Alessandro Contini
Doi: 10.2174/9781608058648115010005

A Comparative Study of Drug Resistance Mechanism Associated with Active Site and Non-Active Site Mutations: I388N and D425G Mutants of Acetyl-Coenzyme-A Carboxylase

Journal: Current Computer-Aided Drug Design
Volume: 8 Issue: 1 Year: 2012 Page: 62-69
Author(s): Xiao-Lei Zhu, Guang-Fu Yang

Accommodating Protein Flexibility for Structure-Based Drug Design

Journal: Current Topics in Medicinal Chemistry
Volume: 11 Issue: 2 Year: 2011 Page: 171-178
Author(s): Jung-Hsin Lin

Steered Molecular Dynamics-A Promising Tool for Drug Design

Journal: Current Bioinformatics
Volume: 7 Issue: 4 Year: 2012 Page: 342-351
Author(s): Mai Suan Li,Binh Khanh Mai

Atomistic Models for Free Energy Evaluation of Drug Binding to Membrane Proteins

Journal: Current Medicinal Chemistry
Volume: 18 Issue: 1 Year: 2011 Page: 2601-2611
Author(s): S. Durdagi, C. Zhao, J. E. Cuervo, S. Y. Noskov

Drug Design for Protein Kinases and Phosphatases: Flexible-Receptor Docking, Binding Affinity and Specificity, and Drug-Binding Kinetics

Journal: Current Pharmaceutical Design
Volume: 19 Issue: 26 Year: 2013 Page: 4739-4754
Author(s): Chung F. Wong,Sneha Bairy

Research Article

Repurposing FDA-approved Drugs Targeting SARS-CoV2 3CLpro: AStudy by Applying Virtual Screening, Molecular Dynamics, MM-PBSACalculations and Covalent Docking

Journal: Letters in Drug Design & Discovery
Volume: 19 Issue: 7 Year: 2022 Page: 637-653
Author(s): Igor José dos Santos Nascimento,Thiago Mendonça de Aquino,Edeildo Ferreira da Silva-Júnior

Towards Predictive Ligand Design With Free-Energy Based Computational Methods?

Journal: Current Medicinal Chemistry
Volume: 13 Issue: 2 Year: 2006 Page: 3583-3608
Author(s): N. Foloppe, R. Hubbard

Homology Modeling and Antagonist Binding Site Study of the Human Histamine H2 Receptor

Journal: Medicinal Chemistry
Volume: 8 Issue: 6 Year: 2012 Page: 1084-1092
Author(s): Jing Zhang, Tao Qi, Jing Wei

Research Article

Computational Approach to the Discovery of Phytochemical Molecules with Therapeutic Potential Targets to the PKCZ protein

Journal: Letters in Drug Design & Discovery
Volume: 15 Issue: 5 Year: 2018 Page: 488-499
Author(s): Poliany G. Freitas,Thiago C. Elias,Icaro A. Pinto,Luciano T. Costa,Paulo V.S.D. de Carvalho,Daniel de Q. Omote,Ihosvany Camps,Tati Ishikawa,Helen A. Arcuri,Susana Vinga,Arlindo L. Oliveira,Walter F.A. Junior,Nelson J.F. da Silveira

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