Search Result "docking and binding free energy."

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

Estimation of the Binding Free Energy by Linear Interaction Energy Models

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 12 Issue: 6 Year: 2012 Page: 551-561
Author(s): O. Nicolotti,M. Convertino,F. Leonetti,M. Catto,S. Cellamare,A. Carotti

Molecular Recognition and Binding Free Energy Calculations in Drug Development

Journal: Current Pharmaceutical Biotechnology
Volume: 9 Issue: 2 Year: 2008 Page: 87-95
Author(s): B. N. Dominy

Overview of Binding Free Energy Calculation Techniques for Elucidation of Biological Processes and for Drug Discovery

Journal: Medicinal Chemistry
Volume: 11 Issue: 3 Year: 2015 Page: 248-253
Author(s): Takeshi Ashida, Takeshi Kikuchi

Methods for Calculating the Entropy and Free Energy of Biological Systems

Ebook: Advances in Protein and Peptide Sciences
Volume: 1 Year: 2013
Author(s): Hagai Meirovitch
Doi: 10.2174/9781608054879113010013

ParDOCK: An All Atom Energy Based Monte Carlo Docking Protocol for Protein-Ligand Complexes

Journal: Protein & Peptide Letters
Volume: 14 Issue: 7 Year: 2007 Page: 632-646
Author(s): A. Gupta, A. Gandhimathi, P. Sharma, B. Jayaram

Review Article

Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations

Journal: Current Medicinal Chemistry
Volume: 26 Issue: 42 Year: 2019 Page: 7598-7622
Author(s): Xiao Hu,Irene Maffucci,Alessandro Contini

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

Review Article

A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations

Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 23 Year: 2017 Page: 2577-2585
Author(s): Robert Abel,Lingle Wang,David L. Mobley,Richard A. Friesner

Research Article

A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin

Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 14 Year: 2017 Page: 1631-1639
Author(s): Xiaohua Zhang,Horacio Perez-Sanchez,Felice C. Lightstone

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