Application and Comprehensive Analysis of Neighbor Approximated Information Theoretic Configurational Entropy Methods to Protein–Ligand Binding Cases
Author:
Affiliation:
1. School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi 110067, India
Funder
Department of Biotechnology , Ministry of Science and Technology
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00764
Reference61 articles.
1. Basic ingredients of free energy calculations: A review
2. Entropy-enthalpy transduction caused by conformational shifts can obscure the forces driving protein-ligand binding
3. Molecular Recognition and Ligand Association
4. Altered Enthalpy−Entropy Compensation in Picomolar Transition State Analogues of Human Purine Nucleoside Phosphorylase
5. CONFORMATIONAL ENTROPY OF BIOMOLECULES: BEYOND THE QUASI-HARMONIC APPROXIMATION
Cited by 2 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Toward Reliable and Insightful Entropy Calculations on Flexible Molecules;Journal of Chemical Theory and Computation;2022-11-25
2. Protein–Protein Binding Free Energy Predictions with the MM/PBSA Approach Complemented with the Gaussian-Based Method for Entropy Estimation;ACS Omega;2022-03-22
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