The multiscale coarse-graining method. X. Improved algorithms for constructing coarse-grained potentials for molecular systems
A Das, L Lu, HC Andersen, GA Voth - The Journal of Chemical Physics, 2012 - pubs.aip.org
The multiscale coarse-graining (MS-CG) method uses simulation data for an atomistic model
of a system to construct a coarse-grained (CG) potential for a coarse-grained model of the …
of a system to construct a coarse-grained (CG) potential for a coarse-grained model of the …
The multiscale coarse-graining method. III. A test of pairwise additivity of the coarse-grained potential and of new basis functions for the variational calculation
A Das, HC Andersen - The Journal of chemical physics, 2009 - pubs.aip.org
The multiscale coarse-graining (MS-CG) method, proposed by Izvekov and Voth [J. Phys.
Chem. B 109, 2469 (2005); Izvekov and Voth J. Chem. Phys. 123, 134105 (2005)], is a …
Chem. B 109, 2469 (2005); Izvekov and Voth J. Chem. Phys. 123, 134105 (2005)], is a …
The multiscale coarse-graining method. IX. A general method for construction of three body coarse-grained force fields
A Das, HC Andersen - The Journal of chemical physics, 2012 - pubs.aip.org
The multiscale coarse-graining (MS-CG) method is a method for constructing a coarse-
grained (CG) model of a system using data obtained from molecular dynamics simulations of …
grained (CG) model of a system using data obtained from molecular dynamics simulations of …
The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models
The multiscale coarse-graining (MS-CG) method [S. Izvekov and GA Voth, J. Phys. Chem. B
109, 2469 (2005); J. Chem. Phys. 123, 134105 (2005)] employs a variational principle to …
109, 2469 (2005); J. Chem. Phys. 123, 134105 (2005)] employs a variational principle to …
The multiscale coarse-graining method. VIII. Multiresolution hierarchical basis functions and basis function selection in the construction of coarse-grained force fields
A Das, HC Andersen - The Journal of Chemical Physics, 2012 - pubs.aip.org
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 molecular system using data …
potential energy function for a coarse-grained (CG) model of a molecular system using data …
The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models
Coarse-grained (CG) models provide a computationally efficient method for rapidly
investigating the long time-and length-scale processes that play a critical role in many …
investigating the long time-and length-scale processes that play a critical role in many …
The Multiscale Coarse‐Graining Method
L Lu, GA Voth - Advances in chemical physics, 2012 - Wiley Online Library
The Multiscale Coarse‐Graining Method Page 54 THE MULTISCALE COARSE-GRAINING
METHOD LANYUAN LU AND GREGORY A. VOTH Department of Chemistry, James Franck and …
METHOD LANYUAN LU AND GREGORY A. VOTH Department of Chemistry, James Franck and …
The multiscale coarse-graining method. VII. Free energy decomposition of coarse-grained effective potentials
L Lu, GA Voth - The Journal of chemical physics, 2011 - pubs.aip.org
The potential of mean force (PMF) with respect to coarse-grained (CG) coordinates is often
calculated in order to study the molecular interactions in atomistic molecular dynamics (MD) …
calculated in order to study the molecular interactions in atomistic molecular dynamics (MD) …
The multiscale coarse-graining method. V. Isothermal-isobaric ensemble
A Das, HC Andersen - The Journal of chemical physics, 2010 - pubs.aip.org
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 system using the data …
potential energy function for a coarse-grained (CG) model of a system using the data …
Fitting coarse-grained distribution functions through an iterative force-matching method
An iterative coarse-graining method is developed for systematically converting an atomistic
force field to a model at lower resolution that is able to accurately reproduce the distribution …
force field to a model at lower resolution that is able to accurately reproduce the distribution …