Large Scale Affinity Calculations of Cyclodextrin Host–Guest Complexes: Understanding the Role of Reorganization in the Molecular Recognition Process-Reference-Cited by-同舟云学术

Large Scale Affinity Calculations of Cyclodextrin Host–Guest Complexes: Understanding the Role of Reorganization in the Molecular Recognition Process

Published:2013-06-11 Issue:7 Volume:9 Page:3136-3150
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wickstrom Lauren¹²,He Peng¹,Gallicchio Emilio¹,Levy Ronald M.¹

Affiliation:

1. BioMaPS Institute for Quantitative Biology and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, United States

2. Department of Chemistry, Lehman College, The City University of New York, Bronx, New York 10468, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400003r

Reference104 articles.

1. Do enthalpy and entropy distinguish first in class from best in class?

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3. Insights from Free-Energy Calculations: Protein Conformational Equilibrium, Driving Forces, and Ligand-Binding Modes

4. Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations

5. Alchemical free energy methods for drug discovery: progress and challenges

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