Minimization and Eulerian Formulation of Differential Geormetry Based Nonpolar Multiscale Solvation Models

• Autorzy: Zhan Chen
• Języki publikacji: EN

Abstrakty

EN

In this work, the existence of a global minimizer for the previous Lagrangian formulation of nonpolar solvation model proposed in [1] has been proved. One of the proofs involves a construction of a phase field model that converges to the Lagrangian formulation. Moreover, an Eulerian formulation of nonpolar solvation model is proposed and implemented under a similar parameterization scheme to that in [1]. By doing so, the connection, similarity and difference between the Eulerian formulation and its Lagrangian counterpart can be analyzed. It turns out that both of them have a great potential in solvation prediction for nonpolar molecules, while their decompositions of attractive and repulsive parts are different. That indicates a distinction between phase field models of solvation and our Eulerian formulation.

Słowa kluczowe

EN

Differential geometry based multiscale model; Nonpolar solvation free energy; Minimization; Eulerianformulation

• Wydawca: De Gruyter Open
• Czasopismo: Molecular Based Mathematical Biology
• Rocznik: 2016
• Tom: 4
• Numer: 1

Daty

otrzymano

2016-09-13

zaakceptowano

2016-12-22

online

2016-12-30

Twórcy

autor

Zhan Chen

• Department of Mathematical Sciences, Georgia Southern University, Statesboro, GA, 30460,USA

Identyfikatory

DOI

10.1515/mlbmb-2016-0005