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2013 | 1 | 63-74
Tytuł artykułu

A Stochastic Solver of the Generalized Born Model

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
A stochastic generalized Born (GB) solver is presented which can give predictions of energies arbitrarily close to those that would be given by exact effective GB radii, and, unlike analytical GB solvers, these errors are Gaussian with estimates that can be easily obtained from the algorithm. This method was tested by computing the electrostatic solvation energies (ΔGsolv) and the electrostatic binding energies (ΔGbind) of a set of DNA-drug complexes, a set of protein-drug complexes, a set of protein-protein complexes, and a set of RNA-peptide complexes. Its predictions of ΔGsolv agree with those of the linearized Poisson-Boltzmann equation, but it does not predict ΔGbind well, although these predictions of ΔGbind may be marginally better than those of traditional analytical GB solvers. Apparently, the GB model itself must be improved before accurate estimates of ΔGbind can be obtained.
Wydawca
Rocznik
Tom
1
Strony
63-74
Opis fizyczny
Daty
otrzymano
2012-10-15
zaakceptowano
2013-02-19
online
2013-03-21
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.doi-10_2478_mlbmb-2013-0003
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