Understanding three-body contributions to coarse-grained force fields

Parameterization of Coarse-Grained Molecular Interactions through Potential of Mean Force Calculations and Cluster Expansion Techniques

(2017) Anastasios Tsourtis et al.   Entropy

Extending pressure-matching to inhomogeneous systems via local-density potentials

(2017) Michael R. DeLyser et al.   JOURNAL OF CHEMICAL PHYSICS

Extending the range and physical accuracy of coarse-grained models: Order parameter dependent interactions

(2017) Jacob W. Wagner et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation

(2016) Tanmoy Sanyal et al.   JOURNAL OF CHEMICAL PHYSICS

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids

(2015) Nicholas J. H. Dunn et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to Monatomic Anisotropic Water Models Using Relative Entropy Minimization

(2014) Jibao Lu et al.   Journal of Chemical Theory and Computation

Investigation of Coarse-Grained Mappings via an Iterative Generalized Yvon–Born–Green Method

(2014) Joseph F. Rudzinski et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Improved coarse-grained model for molecular-dynamics simulations of water nucleation

(2013) Federico Zipoli et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. VIII. Multiresolution hierarchical basis functions and basis function selection in the construction of coarse-grained force fields

(2012) Avisek Das et al.   JOURNAL OF CHEMICAL PHYSICS

Structure-based coarse-graining in liquid slabs

(2012) Mara Jochum et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. IX. A general method for construction of three body coarse-grained force fields

(2012) Avisek Das et al.   JOURNAL OF CHEMICAL PHYSICS

The Role of Many-Body Correlations in Determining Potentials for Coarse-Grained Models of Equilibrium Structure

(2012) Joseph F. Rudzinski et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

(2011) Carl Caleman et al.   Journal of Chemical Theory and Computation

The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials

(2010) Luca Larini et al.   JOURNAL OF CHEMICAL PHYSICS

Extended ensemble approach for deriving transferable coarse-grained potentials

(2009) J. W. Mullinax et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Avisek Das et al.   JOURNAL OF CHEMICAL PHYSICS

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

(2009) Victor Rühle et al.   Journal of Chemical Theory and Computation

A Generalized-Yvon−Born−Green Theory for Determining Coarse-Grained Interaction Potentials

(2009) J. W. Mullinax et al.   Journal of Physical Chemistry C

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

The relative entropy is fundamental to multiscale and inverse thermodynamic problems

(2008) M. Scott Shell   JOURNAL OF CHEMICAL PHYSICS

Water Modeled As an Intermediate Element between Carbon and Silicon†

(2008) Valeria Molinero et al.   JOURNAL OF PHYSICAL CHEMISTRY B