Absolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence Properties-Reference-Cited by-同舟云学术

Absolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence Properties

Published:2009-11-02 Issue:12 Volume:5 Page:3150-3160
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Baron Riccardo¹,Hünenberger Philippe H.¹,McCammon J. Andrew¹

Affiliation:

1. Department of Chemistry & Biochemistry, Center for Theoretical Biological Physics, Department of Pharmacology, and Howard Hughes Medical Institute, University of California San Diego, La Jolla, California 92093-0365 and Laboratory of Physical Chemistry, ETHZ, ETH Hönggerberg, CH 8093, Zürich, Switzerland

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct900373z

Reference43 articles.

1. Analysis of the Contribution of Internal Vibrations to the Statistical Weights of Equilibrium Conformations of Macromolecules

2. Method for estimating the configurational entropy of macromolecules

3. Free energy determination of polypeptide conformations generated by molecular dynamics

4. Entropy estimation from simulations of non-diffusive systems

5. Corrections to the quasiharmonic approximation for evaluating molecular entropies

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