Journal article
Biomolecular electrostatics and solvation: a computational perspective
Quarterly reviews of biophysics, Vol.45(4), pp.427-491
11/2012
DOI: 10.1017/S003358351200011X
PMCID: PMC3533255
PMID: 23217364
Abstract
An understanding of molecular interactions is essential for insight into biological systems at the molecular scale. Among the various components of molecular interactions, electrostatics are of special importance because of their long-range nature and their influence on polar or charged molecules, including water, aqueous ions, proteins, nucleic acids, carbohydrates, and membrane lipids. In particular, robust models of electrostatic interactions are essential for understanding the solvation properties of biomolecules and the effects of solvation upon biomolecular folding, binding, enzyme catalysis, and dynamics. Electrostatics, therefore, are of central importance to understanding biomolecular structure and modeling interactions within and among biological molecules. This review discusses the solvation of biomolecules with a computational biophysics view toward describing the phenomenon. While our main focus lies on the computational aspect of the models, we provide an overview of the basic elements of biomolecular solvation (e.g. solvent structure, polarization, ion binding, and non-polar behavior) in order to provide a background to understand the different types of solvation models.
Details
- Title: Subtitle
- Biomolecular electrostatics and solvation: a computational perspective
- Creators
- Pengyu Ren - 1Department of Biomedical Engineering, The University of Texas at Austin, Austin, TX 78712, USAJaehun Chun - 2Pacific Northwest National Laboratory, Richland, WA 99352, USADennis G Thomas - 2Pacific Northwest National Laboratory, Richland, WA 99352, USAMichael J Schnieders - 1Department of Biomedical Engineering, The University of Texas at Austin, Austin, TX 78712, USAMarcelo Marucho - 3Department of Physics and Astronomy, The University of Texas at San Antonio, San Antonio, TX 78249, USAJiajing Zhang - 1Department of Biomedical Engineering, The University of Texas at Austin, Austin, TX 78712, USANathan A Baker - 2Pacific Northwest National Laboratory, Richland, WA 99352, USA
- Resource Type
- Journal article
- Publication Details
- Quarterly reviews of biophysics, Vol.45(4), pp.427-491
- DOI
- 10.1017/S003358351200011X
- PMID
- 23217364
- PMCID
- PMC3533255
- NLM abbreviation
- Q Rev Biophys
- ISSN
- 0033-5835
- eISSN
- 1469-8994
- Publisher
- Cambridge University Press; New York, USA
- Number of pages
- 65
- Language
- English
- Date published
- 11/2012
- Academic Unit
- Roy J. Carver Department of Biomedical Engineering; Biochemistry and Molecular Biology
- Record Identifier
- 9984025286402771
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