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Title: Biomolecular electrostatics and solvation: a computational perspective

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 towards describing the phenomenon. While our main focus lies on the computational aspect of the models, we summarize the common characteristics of biomolecular solvation (e.g., solvent structure, polarization, ion binding, and nonpolar behavior) in order to provide reasonable backgrounds to understand the solvation models.

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1074323
Report Number(s):
PNNL-SA-84152
400412000
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Quarterly Reviews of Biophysics, 45(4):427-491
Additional Journal Information:
Journal Name: Quarterly Reviews of Biophysics, 45(4):427-491
Country of Publication:
United States
Language:
English
Subject:
solvation; electrostatics; review; biomolecular; polarization; molecular simulation

Citation Formats

Ren, Pengyu, Chun, Jaehun, Thomas, Dennis G., Schnieders, Michael, Marucho, Marcelo, Zhang, Jiajing, and Baker, Nathan A. Biomolecular electrostatics and solvation: a computational perspective. United States: N. p., 2012. Web. doi:10.1017/S003358351200011X.
Ren, Pengyu, Chun, Jaehun, Thomas, Dennis G., Schnieders, Michael, Marucho, Marcelo, Zhang, Jiajing, & Baker, Nathan A. Biomolecular electrostatics and solvation: a computational perspective. United States. doi:10.1017/S003358351200011X.
Ren, Pengyu, Chun, Jaehun, Thomas, Dennis G., Schnieders, Michael, Marucho, Marcelo, Zhang, Jiajing, and Baker, Nathan A. Thu . "Biomolecular electrostatics and solvation: a computational perspective". United States. doi:10.1017/S003358351200011X.
@article{osti_1074323,
title = {Biomolecular electrostatics and solvation: a computational perspective},
author = {Ren, Pengyu and Chun, Jaehun and Thomas, Dennis G. and Schnieders, Michael and Marucho, Marcelo and Zhang, Jiajing and Baker, Nathan A.},
abstractNote = {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 towards describing the phenomenon. While our main focus lies on the computational aspect of the models, we summarize the common characteristics of biomolecular solvation (e.g., solvent structure, polarization, ion binding, and nonpolar behavior) in order to provide reasonable backgrounds to understand the solvation models.},
doi = {10.1017/S003358351200011X},
journal = {Quarterly Reviews of Biophysics, 45(4):427-491},
number = ,
volume = ,
place = {United States},
year = {2012},
month = {11}
}