Electrostatics in Computational Biophysics and Its Implications for Disease Effects.
Int J Mol Sci
; 23(18)2022 Sep 07.
Article
in English
| MEDLINE | ID: covidwho-2039864
ABSTRACT
This review outlines the role of electrostatics in computational molecular biophysics and its implication in altering wild-type characteristics of biological macromolecules, and thus the contribution of electrostatics to disease mechanisms. The work is not intended to review existing computational approaches or to propose further developments. Instead, it summarizes the outcomes of relevant studies and provides a generalized classification of major mechanisms that involve electrostatic effects in both wild-type and mutant biological macromolecules. It emphasizes the complex role of electrostatics in molecular biophysics, such that the long range of electrostatic interactions causes them to dominate all other forces at distances larger than several Angstroms, while at the same time, the alteration of short-range wild-type electrostatic pairwise interactions can have pronounced effects as well. Because of this dual nature of electrostatic interactions, being dominant at long-range and being very specific at short-range, their implications for wild-type structure and function are quite pronounced. Therefore, any disruption of the complex electrostatic network of interactions may abolish wild-type functionality and could be the dominant factor contributing to pathogenicity. However, we also outline that due to the plasticity of biological macromolecules, the effect of amino acid mutation may be reduced, and thus a charge deletion or insertion may not necessarily be deleterious.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Proteins
/
Amino Acids
Type of study:
Experimental Studies
Language:
English
Year:
2022
Document Type:
Article
Affiliation country:
Ijms231810347
Similar
MEDLINE
...
LILACS
LIS