Treatment of rotational isomers in free energy evaluations. Analysis of the evaluation of free energy differences by molecular dynamics simulations of systems with rotational isomeric states-Reference-Cited by-同舟云学术

Treatment of rotational isomers in free energy evaluations. Analysis of the evaluation of free energy differences by molecular dynamics simulations of systems with rotational isomeric states

Published:1989-03-15 Issue:6 Volume:90 Page:3300-3304
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Straatsma T. P.,McCammon J. A.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.456651

Reference12 articles.

1. Thermodynamics of cavity formation in water. A molecular dynamics study

2. Free energy of hydrophobic hydration: A molecular dynamics study of noble gases in water

3. Free energy of ionic hydration: Analysis of a thermodynamic integration technique to evaluate free energy differences by molecular dynamics simulations

4. Calculation of the Relative Change in Binding Free Energy of a Protein-Inhibitor Complex

5. Computer-Aided Molecular Design

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