Protein electrostatics: From computational and structural analysis to discovery of functional fingerprints and biotechnological design

Computational and Structural Biotechnology Journal
Filippo VasconIrene Righetto

Abstract

Computationally driven engineering of proteins aims to allow them to withstand an extended range of conditions and to mediate modified or novel functions. Therefore, it is crucial to the biotechnological industry, to biomedicine and to afford new challenges in environmental sciences, such as biocatalysis for green chemistry and bioremediation. In order to achieve these goals, it is important to clarify molecular mechanisms underlying proteins stability and modulating their interactions. So far, much attention has been given to hydrophobic and polar packing interactions and stability of the protein core. In contrast, the role of electrostatics and, in particular, of surface interactions has received less attention. However, electrostatics plays a pivotal role along the whole life cycle of a protein, since early folding steps to maturation, and it is involved in the regulation of protein localization and interactions with other cellular or artificial molecules. Short- and long-range electrostatic interactions, together with other forces, provide essential guidance cues in molecular and macromolecular assembly. We report here on methods for computing protein electrostatics and for individual or comparative analysis able to sort pr...Continue Reading

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Citations

Jul 25, 2021·Journal of Computational Chemistry·Svetoslav NakovJohannes Kraus
Aug 8, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Vertika GautamVannajan Sanghiran Lee

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Methods Mentioned

BETA
protein folding
peptide folding
lipidation
NMR
acylation

Software Mentioned

DelPhiForce
Bluues
MarvinSpace
GRID
Solver
DelPhi Suite
PIPSA
CHARMM
MPI DelPhi
pbeqsolver

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