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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Supersymmetric quantum mechanics method for the Fokker-Planck equation with applications to protein folding dynamics

Texto completo
Autor(es):
Polotto, Franciele [1] ; Drigo Filho, Elso [1] ; Chahine, Jorge [1] ; de Oliveira, Ronaldo Junio [2]
Número total de Autores: 4
Afiliação do(s) autor(es):
[1] Univ Estadual Paulista, Inst Biociencias Letras & Ciencias Exatas, Dept Fis, Rua Cristovao Colombo 2265, BR-15054000 Sao Jose Do Rio Preto, SP - Brazil
[2] Univ Fed Triangulo Mineiro, Inst Ciencias Exatas Nat & Educ, Dept Fis, Lab Biofis Teor, Ave Dr Randolfo Borges Jr 1400, BR-38064200 Uberaba, MG - Brazil
Número total de Afiliações: 2
Tipo de documento: Artigo Científico
Fonte: PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS; v. 493, p. 286-300, MAR 1 2018.
Citações Web of Science: 4
Resumo

This work developed analytical methods to explore the kinetics of the time-dependent probability distributions over thermodynamic free energy profiles of protein folding and compared the results with simulation. The Fokker-Planck equation is mapped onto a Schrodinger-type equation due to the well-known solutions of the latter. Through a semi analytical description, the supersymmetric quantum mechanics formalism is invoked and the time-dependent probability distributions are obtained with numerical calculations by using the variational method. A coarse-grained structure-based model of the two-state protein TmCSP was simulated at a C-alpha level of resolution and the thermodynamics and kinetics were fully characterized. Analytical solutions from non-equilibrium conditions were obtained with the simulated double-well free energy potential and kinetic folding times were calculated. It was found that analytical folding time as a function of temperature agrees, quantitatively, with simulations and experiments from the literature of TmCSP having the well-known `U' shape of the Chevron Plots. The simple analytical model developed in this study has a potential to be used by theoreticians and experimentalists willing to explore, quantitatively, rates and the kinetic behavior of their system by informing the thermally activated barrier. The theory developed describes a stochastic process and, therefore, can be applied to a variety of biological as well as condensed-phase two-state systems. (C) 2017 Elsevier B.V. All rights reserved. (AU)

Processo FAPESP: 11/17658-3 - Estudos computacionais em enovelamento de proteínas e aplicações no estudo de enzimas envolvidas na geração de bioetanol
Beneficiário:Vitor Barbanti Pereira Leite
Linha de fomento: Auxílio à Pesquisa - Regular