Search Result "binding freeenergy."
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
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
Identification of Novel Nontoxic Mutants of Diphtheria Toxin Unable toADP-ribosylate EF2 Using Molecular Dynamics Simulations and FreeEnergy Calculations
Journal: Letters in Drug Design & Discovery
Volume: 20 Issue: 1 Year: 2023 Page: 48-55
Author(s): Mohammad Reza Bozorgmehr
Synthesis, Antioxidant Activity, and Determination of Binding Parameters of Meso-Tetra-4-Actophenyl-Porphyrin and its Palladium (II) Complex with Superoxide Anion Radicals
Journal: Current Bioactive Compounds
Volume: 16 Issue: 7 Year: 2020 Page: 1063-1071
Author(s): Amira Boutarfaia,Lazhar Bechki,Touhami Lanez,Elhafnaoui Lanez,Mohamed Kadri
Receptor Binding Thermodynamics at the Neuronal Nicotinic Receptor
Journal: Current Topics in Medicinal Chemistry
Volume: 4 Issue: 3 Year: 2004 Page: 361-368
Author(s): P.A. Borea, K. Varani, S.G., S. Merighi, A.D. Piaz, P. Gilli, G. Gilli
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
Kinetics of Ligand Binding Through Advanced Computational Approaches: A Review
Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 23 Year: 2017 Page: 2626-2641
Author(s): Alex Dickson,Pratyush Tiwary,Harish Vashisth
The Importance of Structural Water in HDAC8 for Correct Binding Pose Applied forDrug Design of Anticancer Molecules
Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 24 Issue: 15 Year: 2024 Page: 1109-1125
Author(s): Humberto Lubriel Mendoza-Figueroa
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
The Interaction of Isoflavone Phytoestrogens with ERα and ERβ by Molecular Docking and Molecular Dynamics Simulations
Journal: Current Computer-Aided Drug Design
Volume: 17 Issue: 5 Year: 2021 Page: 655-665
Author(s): Ting Wang,Yaquan Liu,Xuming Zhuang,Feng Luan,Chunyan Zhao