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Multiscale Methods Framework: Self-Consistent Coupling of Molecular Theory of Solvation with Quantum Chemistry, Molecular Simulations, and Dissipative Particle Dynamics

Abstract

In this work, we will address different aspects of self-consistent field coupling of computational chemistry methods at different time and length scales in modern material and biomolecular science. Multiscale methods framework yields dramatically improved accuracy, efficiency, and applicability by coupling models and methods on different scales. This field benefits many areas of research and applications by providing fundamental understanding and predictions. It could also play a particular role in commercialization by guiding new developments and by allowing quick evaluation of prospective research projects. We employ molecular theory of solvation which allows us to accurately introduce the effect of environment on complex nano-, macro-, and biomolecular system. The uniqueness of this method is that it can be naturally coupled with the whole range of computational chemistry approaches, including QM, MM, and Coarse Graining.

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Publication details

The article was received on 16 Aug 2017, accepted on 15 Sep 2017 and first published on 15 Sep 2017


Article type: Perspective
DOI: 10.1039/C7CP05585D
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Multiscale Methods Framework: Self-Consistent Coupling of Molecular Theory of Solvation with Quantum Chemistry, Molecular Simulations, and Dissipative Particle Dynamics

    A. Kovalenko and S. Gusarov, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05585D

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