Electrostatic calculations are an important tool for deciphering many functional mechanisms in proteins. Generalized Born (GB) models offer a fast and convenient computational approximation over other implicit solvent based electrostatic models. Here we present a novel GB based web server, using the program Bluues, to calculate numerous electrostatic features including pKa values and surface potentials. The output is organized allowing both experts and beginners to rapidly sift the data. A novel feature of the Bluues server is that it explicitly allows to find electrostatic differences between wild type and mutant structures.
Bluues Server: electrostatic properties of wild-type and mutated protein structures.
CORAZZA, Alessandra;ESPOSITO, Gennaro;FOGOLARI, Federico
2012-01-01
Abstract
Electrostatic calculations are an important tool for deciphering many functional mechanisms in proteins. Generalized Born (GB) models offer a fast and convenient computational approximation over other implicit solvent based electrostatic models. Here we present a novel GB based web server, using the program Bluues, to calculate numerous electrostatic features including pKa values and surface potentials. The output is organized allowing both experts and beginners to rapidly sift the data. A novel feature of the Bluues server is that it explicitly allows to find electrostatic differences between wild type and mutant structures.File in questo prodotto:
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