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J Comput Chem. 2017 Mar 15;38(7):467-474. doi: 10.1002/jcc.24712.

Mutantelec: An In Silico mutation simulation platform for comparative electrostatic potential profiling of proteins.

Author information

1
Centro de Bioinformática y Simulación Molecular, Facultad de Ingeniería, Universidad de Talca, Talca, 346 5548, Chile.
2
Fundación Ciencia & Vida, Santiago, 778 0272, Chile.
3
Facultad de Ciencias Biologicas, Universidad Andres Bello, Santiago, Chile.
4
Department of Chemistry, Durham University, Durham, DH1 3LE, United Kingdom.
5
Department of Biosciences, Durham University, Durham, DH1 3LE, United Kingdom.
6
Biophysical Sciences Institute, Durham University, Durham, DH1 3LE, United Kingdom.

Abstract

The electrostatic potential plays a key role in many biological processes like determining the affinity of a ligand to a given protein target, and they are responsible for the catalytic activity of many enzymes. Understanding the effect that amino acid mutations will have on the electrostatic potential of a protein, will allow a thorough understanding of which residues are the most important in a protein. MutantElec, is a friendly web application for in silico generation of site-directed mutagenesis of proteins and the comparison of electrostatic potential between the wild type protein and the mutant(s), based on the three-dimensional structure of the protein. The effect of the mutation is evaluated using different approach to the traditional surface map. MutantElec provides a graphical display of the results that allows the visualization of changes occurring at close distance from the mutation and thus uncovers the local and global impact of a specific change.

KEYWORDS:

Electrostatic potential; PDB; bioinformatics; p53; protein engineering; rational protein design; site-directed mutagenesis

PMID:
28114729
DOI:
10.1002/jcc.24712
[Indexed for MEDLINE]

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