Search Result "alchemical methods"
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
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):
Quantum Mechanical Methods for Drug Design
Journal: Current Topics in Medicinal Chemistry
Volume: 10 Issue: 1 Year: 2010 Page: 33-45
Author(s): Ting Zhou, Danzhi Huang, Amedeo Caflisch
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
Pre-Chemistry Concepts and Medical Therapy among Ancient Physicians through the Pre-Socratic Philosophers
Journal: Endocrine, Metabolic & Immune Disorders - Drug Targets
Volume: 20 Issue: 9 Year: 2020 Page: 1470-1477
Author(s): Luigi Santacroce,Lucrezia Bottalico,Kastriot Haxhirexha,Skender Topi,Ioannis A. Charitos
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
Molecular Simulation in Drug Design: An Overview of Molecular Dynamics Methods
Ebook: Applied Computer-Aided Drug Design: Models and Methods
Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815179934123010009
Free Energy Estimation for Drug Discovery: Background and Perspectives
Ebook: Applied Computer-Aided Drug Design: Models and Methods
Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815179934123010011
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
A Review of Monoamine Transporter-Ligand Interactions
Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 4 Year: 2013 Page: 556-568
Author(s): Kalyan Immadisetty,Jeffry D. Madura