Computational methods for biomolecular electrostatics.
An understanding of intermolecular interactions is essential for insight into how cells develop, operate, communicate, and control their activities. Such interactions include several components: contributions from linear, angular, and torsional forces in covalent bonds, van der waals forces, as well as electrostatics. Among the various components of molecular interactions, electrostatics are of special importance because of their long range and their influence on polar or charged molecules, including water, aqueous ions, and amino or nucleic acids, which are some of the primary components of living systems. Electrostatics, therefore, play important roles in determining the structure, motion, and function of a wide range of biological molecules. This chapter presents a brief overview of electrostatic interactions in cellular systems, with a particular focus on how computational tools can be used to investigate these types of interactions.
Dong
Feng
F
Department of Biochemistry and Molecular Biophysics, Center for Computational Biology, Washington University in St. Louis, Missouri 63110, USA.
Olsen
Brett
B
Baker
Nathan A
NA
D001665:Binding Sites; D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D017868:Cyclic AMP-Dependent Protein Kinases / Q000737:chemistry; D008024:Ligands; D016012:Poisson Distribution; D012997:Solvents; D055672:Static Electricity; D013816:Thermodynamics
D008024:Ligands; D012997:Solvents; D017868:Cyclic AMP-Dependent Protein Kinases