Search Result "QM/MM/PBSA"


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

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

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

Recent Advances in Protein−Ligand 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

Review Article

Quantum Molecular Dynamics, Topological, Group Theoretical and Graph Theoretical Studies of Protein-Protein Interactions

Journal: Current Topics in Medicinal Chemistry
Volume: 19 Issue: 6 Year: 2019 Page: 426-443
Author(s): Krishnan Balasubramanian,Satya P. Gupta

Molecular Dynamics Applied to Discover Antiviral Agents

Ebook: Frontiers in Computational Chemistry
Volume: 6 Year: 2022
Author(s): Igor José dos Santos Nascimento
Doi: 10.2174/9789815036848122060005

Computer-Aided Drug Design: Lead Discovery and Optimization

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 15 Issue: 4 Year: 2012 Page: 328-337
Author(s): Mingli Xiang, Yu Cao, Wenjie Fan, Lijuan Chen, Yirong Mo

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

Molecular Dynamics of Protein Kinase-Inhibitor Complexes: A Valid Structural Information

Journal: Current Pharmaceutical Design
Volume: 18 Issue: 20 Year: 2012 Page: 2946-2963
Author(s): Julio Caballero,Jans H. Alzate-Morales

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

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