Search Result "MM-PBSA"

Molecular Recognition by beta-Cyclodextrin Derivatives: FEP vs MM / PBSA Study

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 4 Issue: 8 Year: 2001 Page: 605-611
Author(s): I. Bea, E. cervello, P. A. Kollman, C. jaime

Research Article

Insights on Microsomal Prostaglandin E2 Synthase 1 (mPGES-1)Inhibitors using Molecular Dynamics and MM/PBSA Calculations

Journal: Letters in Drug Design & Discovery
Volume: 21 Issue: 6 Year: 2024 Page: 1033-1047

Binding Free Energy Estimation for Protein-Ligand Complex Based on MM-PBSA with Various Partial Charge Models

Journal: Current Pharmaceutical Design
Volume: 19 Issue: 12 Year: 2013 Page: 2293-2307
Author(s): Ting Fu,Zhong Jin,Zhilong Xiu,Guohui Li

Research Article

Insights to Design New Drugs against Human African TrypanosomiasisTargeting Rhodesain using Covalent Docking, Molecular DynamicsSimulations, and MM-PBSA Calculations

Journal: Current Computer-Aided Drug Design
Volume: 20 Issue: 0 Year: 2024 Page: 1-16

Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models

Journal: Current Computer-Aided Drug Design
Volume: 2 Issue: 3 Year: 2006 Page: 287-306
Author(s): Junmei Wang, Tingjun Hou, Xiaojie Xu

Research Article

Synthesis, Molecular Docking and Dynamics Simulation Studies of New 7-oxycoumarin Derivatives as Potential Antioxidant Agents

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 18 Issue: 1 Year: 2018 Page: 1572-1587
Author(s): Nehad A. Abdel Latif,Rasha Z. Batran,Salwa F. Mohamed,Mohammed A Khedr,Mohamed I. Kobeasy,Sara A.F. Al- Shehri,Hanem M. Awad

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

Research Article

Acarbose Potentially Binds to the Type I Peptide Deformylase Catalytic Site andInhibits Bacterial Growth: An In Silico and In Vitro Study

Journal: Current Pharmaceutical Design
Volume: 28 Issue: 35 Year: 2022 Page: 2890-2900
Author(s): Atul Kumar Singh,Kumari Sunita Prajapati

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: 0 Year: 2022 Page: 1-17
Author(s): Igor José dos Santos Nascimento,Thiago Mendonça de Aquino,Edeildo Ferreira da Silva-Júnior

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

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