Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods-Reference-Cited by-同舟云学术

Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods

Published:2008-02-21 Issue:10 Volume:29 Page:1605-1614
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Hnizdo Vladimir,Tan Jun,Killian Benjamin J.,Gilson Michael K.

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference19 articles.

1. Method for estimating the configurational entropy of macromolecules

2. Evaluation of the configurational entropy for proteins: application to molecular dynamics simulations of an α-helix

3. Evaluating the Accuracy of the Quasiharmonic Approximation

4. Nearest-neighbor nonparametric method for estimating the configurational entropy of complex molecules

Cited by 96 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. Thermodynamic consequences of stapling side‐chains on a peptide ligand using a lactam‐bridge: A theoretical study on anti‐angiogenic peptides targeting VEGF;Proteins: Structure, Function, and Bioinformatics;2024-04-11

2. Why Solvent Response Contributions to Solvation Free Energies Are Compatible with Ben-Naim’s Theorem;Journal of Chemical Theory and Computation;2023-11-10

3. The kth nearest neighbor method for estimation of entropy changes from molecular ensembles;WIREs Computational Molecular Science;2023-10-02

4. Toward Reliable and Insightful Entropy Calculations on Flexible Molecules;Journal of Chemical Theory and Computation;2022-11-25

5. Theoretical-Computational Modeling of Gas-State Thermodynamics in Flexible Molecular Systems: Ionic Liquids in the Gas Phase as a Case Study;Molecules;2022-11-14