Affinity Calculations of Cyclodextrin Host–Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods
Author:
Affiliation:
1. Departamento de Química Física y Analítica, Universidad de Oviedo, Avda. Julián Clavería 8, Oviedo, Asturias 33006, Spain
Funder
Fundaci?n para el Fomento en Asturias de la Investigaci?n Cient?fica Aplicada y la Tecnolog?a
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.8b00805
Reference91 articles.
1. Revisiting Free Energy Calculations: A Theoretical Connection to MM/PBSA and Direct Calculation of the Association Free Energy
2. Practical Aspects of Free-Energy Calculations: A Review
3. The statistical-thermodynamic basis for computation of binding affinities: a critical review
4. Absolute binding free energy calculations: On the accuracy of computational scoring of protein-ligand interactions
5. Linear Interaction Energy: Method and Applications in Drug Design
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