Biomolecular electrostatics and solvation: a computational perspective
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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1074323
- Report Number(s):
- PNNL-SA-84152; 400412000
- Journal Information:
- Quarterly Reviews of Biophysics, 45(4):427-491, Journal Name: Quarterly Reviews of Biophysics, 45(4):427-491
- Country of Publication:
- United States
- Language:
- English
Similar Records
Potential-of-mean-force description of ionic interactions and structural hydration in biomolecular systems
Differential geometry-based solvation and electrolyte transport models for biomolecular modeling: a review