The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials. J. Chem. Phys. 2010, 132, 164107. [CrossRef] [PubMed]Noid, W.G.; Chu, J.W.; Ayton, G.S.; Krishna, V.; Izvekov, S.; Voth, G.A.; Das, A.; Andersen, H.C. The multiscale ...
The fluctuation matching method is then applied to analyze the mechanical behavior of actin filaments. Both methods propagate the information obtained at a fine-grained atomistic scale to a CG scale, and hence are termed as multiscale coarse-graining approaches. Such multiscale approaches provide a ...
Coarse grainingMSCGMultiresolution analysisWaveletsSparsityIn this paper, we apply Multiresolution Analysis (MRA) to develop sparse but accurate representations for the Multiscale Coarse-Graining (MSCG) approximation to the many-body potential of mean force. We rigorously framed the MSCG method into ...
The in-plane interaction between lipids was obtained by the multi-scale coarse-graining method (MSCG) (Izvekov and Voth, 2005, Noid et al., 2008a, Noid et al., 2008b) from 6 nsec of atomistic simulation data for a 50/50 DOPC/PS (dioleoyl-phosphatidylserine/phosphatidylcholine) lipid ...
The multiscale coarse-graining method. V. Isothermal-isobaric ensemble The multiscale coarse-graining (MS-CG) method is a method for determining the effective potential energy function for a coarse-grained (CG) model of a syst... A Das,HC Andersen - 《Journal of Chemical Physics》 被引量:...
The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models (2005)] employs a variational principle to determine an interaction potential for a CG model from simulations of an atomically detailed model of the same ... WG Noid,P Liu,Y Wang,... - 《...
2.3 Scale separation and requirements for homogenization Fiber orientation tensors inherently represent the averaged orientation state, e.g., on every numerical grid cell in the context of coarse graining. Therefore, labeling \({\varvec{N}}\) and \({\mathbb {N}}\) as effective fields by \...
I have led the development and application of theoretical and computational methods to study problems involving the structure and dynamics of complex condensed phase systems, including proteins, membranes, liquids, and materials. And pioneered a method known as “multiscale coarse-graining” in which ...
Two-grid, Voronoi tessellation-based coarse-graining method The two-grid coarse-graining method proposed here comprises two main steps: (1) Radical Voronoi tessellation of the particle system to assign a local porosity to each particle; (2) Field mapping to the CFD grid using a point cloud. ...
This work presents a systematic multiscale methodology to provide a more faithful representation of real dynamics in coarse-grained molecular simulation models. The theoretical formalism is based on the recently developed multiscale coarse-graining (MS-CG) method [S. Izvekov and G. A. Voth,J. Ph...