Search Result "free energy perturbation"

Free Energy Perturbation Calculations on Glucosidase-Inhibitor Complexes

Journal: Medicinal Chemistry
Volume: 1 Issue: 5 Year: 2005 Page: 455-460
Author(s): F. M. Ruiz, J. R. Grigera

Identification of HIV Inhibitors Guided by Free Energy Perturbation Calculations

Journal: Current Pharmaceutical Design
Volume: 18 Issue: 9 Year: 2012 Page: 1199-1216
Author(s): Orlando Acevedo, Zandrea Ambrose, Patrick T. Flaherty, Hadega Aamer, Prashi Jain, Somisetti V. Sambasivarao

Advances in Binding Free Energies Calculations: QM/MM-Based Free Energy Perturbation Method for Drug Design

Journal: Current Pharmaceutical Design
Volume: 19 Issue: 2 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

The Conformational Free Energy of Carbohydrates

Journal: Mini-Reviews in Organic Chemistry
Volume: 8 Issue: 3 Year: 2011 Page: 256-262
Author(s): Michelle M. Kuttel

Research Article

Performance Evaluation of Docking Programs- Glide, GOLD, AutoDock & SurflexDock, Using Free Energy Perturbation Reference Data: A Case Study of Fructose-1, 6-bisphosphatase-AMP Analogs

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 20 Issue: 1 Year: 2020 Page: 1179-1187
Author(s): K. Kumar Reddy,R.S. Rathore,P. Srujana,R.R. Burri,C. Ravikumar Reddy,M. Sumakanth,Pallu Reddanna,M. Rami Reddy

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

Free Energy Calculations for Cyclodextrin Inclusion Complexes

Journal: Current Organic Chemistry
Volume: 15 Issue: 6 Year: 2011 Page: 839-847
Author(s): Wen Sheng Cai, Teng Wang, Ying Zhe Liu, Peng Liu, Christophe Chipot, Xue Guang Shao

Free Energy Calculations to Estimate Ligand-Binding Affinities in Structure-Based Drug Design

Journal: Current Pharmaceutical Design
Volume: 20 Issue: 2 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

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

Computational Sampling and Simulation Based Assessment of Novel Mycobacterium tuberculosis Glutamine Synthetase Inhibitors: Study Involving Structure Based Drug Design and Free Energy Perturbation

Journal: Current Topics in Medicinal Chemistry
Volume: 16 Issue: 9 Year: 2016 Page: 978-995
Author(s): Priyanka Suryadevara, Perumal Yogeeswari, Vijay Soni, Parthiban Brindha Devi, Vinay Kumar Nandicoori, Dharmarajan Sriram

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