Quarterly Reviews of Biophysics

Review Article

Biomolecular electrostatics and solvation: a computational perspective

Pengyu Rena1, Jaehun Chuna2, Dennis G. Thomasa2, Michael J. Schniedersa1, Marcelo Maruchoa3, Jiajing Zhanga1 and Nathan A. Bakera2 c1

a1 Department of Biomedical Engineering, The University of Texas at Austin, Austin, TX 78712, USA

a2 Pacific Northwest National Laboratory, Richland, WA 99352, USA

a3 Department of Physics and Astronomy, The University of Texas at San Antonio, San Antonio, TX 78249, USA


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.


c1 Author for correspondence: Nathan A. Baker, Pacific Northwest National Laboratory, PO Box 999, MSID K7-29, Richland, WA 99352, USA. Tel.: +1-509-375-3997; Email: nathan.baker@pnnl.gov