Search Result "free energy perturbation (FEP)"
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
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
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
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
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
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
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: 12 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
Classical and Machine Learning Methods for Protein - Ligand Binding Free EnergyEstimation
Journal: Current Drug Metabolism
Volume: 23 Issue: 4 Year: 2022 Page: 252-259
Author(s):
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