(Q58820898)

1

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Elena A. Algaer

2

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Pritam Ganguly

3

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Chunli Li

4

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Francisco Rodríguez-Ropero

5

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Nico F. A. van der Vegt

Adaptive resolution molecular-dynamics simulation: changing the degrees of freedom on the fly.

6

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publication date

2013

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published in

Soft Matter

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volume

9

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issue

7

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page(s)

2108-2119

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cites work

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Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.

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Adaptive multiscale molecular dynamics of macromolecular fluids.

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Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites

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Deriving effective mesoscale potentials from atomistic simulations.

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The relative entropy is fundamental to multiscale and inverse thermodynamic problems

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Effective force coarse-graining

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The MARTINI force field: coarse grained model for biomolecular simulations

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Transferable Potentials for Phase Equilibria−Coarse-Grain Description for Linear Alkanes

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Coarse-grained models for the solvents dimethyl sulfoxide, chloroform, and methanol

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Coarse-grained models for fluids and their mixtures: Comparison of Monte Carlo studies of their phase behavior with perturbation theory and experiment.

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The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

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A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6

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Systematic methods for structurally consistent coarse-grained models

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Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions.

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Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back

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A systematically coarse-grained solvent-free model for quantitative phospholipid bilayer simulations

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Coarse-grained model for phospholipid/cholesterol bilayer employing inverse Monte Carlo with thermodynamic constraints

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Systematic coarse graining from structure using internal states: application to phospholipid/cholesterol bilayer

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Coarse-graining errors and numerical optimization using a relative entropy framework

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Multiscale coarse graining of liquid-state systems

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

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

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Coarse-graining entropy, forces, and structures.

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Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation.

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Derivation of coarse grained models for multiscale simulation of liquid crystalline phase transitions

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Systematic coarse-graining of molecular models by the Newton inversion method

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Multiscale coarse-graining and structural correlations: connections to liquid-state theory

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Comparison of simple potential functions for simulating liquid water

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The missing term in effective pair potentials

21 January 2018

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On the investigation of coarse-grained models for water: balancing computational efficiency and the retention of structural properties

21 January 2018

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K-means clustering: a half-century synthesis

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Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching.

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A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

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

21 January 2018

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The search for the hydrophobic force law.

21 January 2018

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Mapping atomistic simulations to mesoscopic models: a systematic coarse-graining procedure for vinyl polymer chains.

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How good are coarse-grained polymer models? A comparison for atactic polystyrene.

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Interactions between macromolecules and ions: The Hofmeister series

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Multiscale approaches and perspectives to modeling aqueous electrolytes and polyelectrolytes

21 January 2018

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Effective solvent mediated potentials of Na+ and Cl- ions in aqueous solution: temperature dependence

21 January 2018

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Molecular renormalization group coarse-graining of electrolyte solutions: application to aqueous NaCl and KCl.

21 January 2018

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Chemically accurate coarse graining of double-stranded DNA.

21 January 2018

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Versatile Object-Oriented Toolkit for Coarse-Graining Applications

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Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions

21 January 2018

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Hybrid Approaches to Coarse-Graining using the VOTCA Package: Liquid Hexane

21 January 2018

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Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

21 January 2018

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