Search Result "Molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA)"
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
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
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
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
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
New Insights into the Binding Mechanism of Co-regulator BUD31 to AR AF2 Site: Structural Determination and Analysis of the Mutation Effect
Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 1 Year: 2020 Page: 45-53
Author(s): Tianqing Song,Jiazhong Li
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