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복잡계 자기조립 연구단
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Diabatic population matrix formalism for performing molecular mechanics style simulations with multiple electronic states

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Title
Diabatic population matrix formalism for performing molecular mechanics style simulations with multiple electronic states
Author(s)
Jae Woo Park; Young Min Rhee
Publication Date
2014-12
Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.10, no.12, pp.5238 - 5253
Publisher
AMER CHEMICAL SOC
Abstract
An accurate description of nonbonded interactions is important in investigating dynamics of molecular systems. In many situations, fixed point charge models are successfully applied to explaining various chemical phenomena. However, these models with conventional formulations will not be appropriate in elucidating the detailed dynamics during nonadiabatic events. This is mainly because the chemical properties of any molecule, especially its electronic populations, significantly change with respect to molecular distortions in the vicinity of the surface crossing. To overcome this issue in molecular simulations yet within the framework of the fixed point charge model, we define a diabatic electronic population matrix and substitute it for the conventional adiabatic partial charges. We show that this matrix can be readily utilized toward attaining more reliable descriptions of Coulombic interactions, in combination with the interpolation formalism for obtaining the intramolecular interaction potential. We demonstrate how the mixed formalism with the diabatic charges and the interpolation can be applied to molecular simulations by conducting adiabatic and nonadiabatic molecular dynamics trajectory calculations of the green fluorescent protein chromophore anion in aqueous environment.
URI
https://pr.ibs.re.kr/handle/8788114/853
ISSN
1549-9618
Appears in Collections:
Center for Self-assembly and Complexity(복잡계 자기조립 연구단) > Journal Papers (저널논문)
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