Journal article
Association lifetimes of hydrophobic amino acid pairs measured directly from molecular dynamics simulations
Journal of the American Chemical Society, Vol.125(46), pp.13968-13969
2003
DOI: 10.1021/ja037010v
PMID: 14611227
Abstract
Unrestrained molecular dynamics simulations have been used to estimate the lifetimes and equilibrium constants for association of six different pairs of hydrophobic amino acids in aqueous solution. The results indicate that current computational resources are sufficient that the thermodynamics of association of small molecules in water can be routinely measured, thus demonstrating that the development of molecular force fields to reproduce aqueous phase binding data is now an achievable goal.
Details
- Title: Subtitle
- Association lifetimes of hydrophobic amino acid pairs measured directly from molecular dynamics simulations
- Creators
- Hongbo Yang - Department of Biochemistry, University of Iowa, Iowa City, Iowa 52242-1109, United StatesAdrian H ELCOCK - Department of Biochemistry, University of Iowa, Iowa City, Iowa 52242-1109, United States
- Resource Type
- Journal article
- Publication Details
- Journal of the American Chemical Society, Vol.125(46), pp.13968-13969
- Publisher
- American Chemical Society; Washington, DC
- DOI
- 10.1021/ja037010v
- PMID
- 14611227
- ISSN
- 0002-7863
- eISSN
- 1520-5126
- Language
- English
- Date published
- 2003
- Academic Unit
- Physics and Astronomy; Biochemistry and Molecular Biology
- Record Identifier
- 9984024544302771
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