4.4 Article

SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Review Chemistry, Physical

Advanced Potential Energy Surfaces for Condensed Phase Simulation

Omar Demerdash et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 65 (2014)

Review Chemistry, Physical

Insights into surfactant-assisted superspreading

Panagiotis E. Theodorakis et al.

CURRENT OPINION IN COLLOID & INTERFACE SCIENCE (2014)

Article Engineering, Chemical

Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation

Andres Mejia et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2014)

Article Thermodynamics

Thermodynamic Properties of Supercritical Mixtures of Carbon Dioxide and Methane: A Molecular Simulation Study

Cassiano G. Aimoli et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2014)

Article Chemistry, Physical

The hydrophobic effect in a simple isotropic water-like model: Monte Carlo study

Matej Hus et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Analyzing the errors of DFT approximations for compressed water systems

D. Alfe et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Anomalous properties of water predicted by the BK3 model

Peter T. Kiss et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Transport properties of carbon dioxide and methane from molecular dynamics simulations

C. G. Aimoli et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Automated Optimization of Water-Water Interaction Parameters for a Coarse-Grained Model

Joseph C. Fogarty et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2014)

Article Chemistry, Physical

Resolving Discrepancies in the Measurements of the Interfacial Tension for the CO2 + H2O Mixture by Computer Simulation

Erich A. Mueller et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Article Chemistry, Physical

Comparative assessment of the ELBA coarse-grained model for water

Mario Orsi

MOLECULAR PHYSICS (2014)

Review Chemistry, Applied

Force-Field Parameters from the SAFT-gamma Equation of State for Use in Coarse-Grained Molecular Simulations

Erich A. Mueller et al.

ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 5 (2014)

Article Physics, Multidisciplinary

On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics

Erik E. Santiso et al.

ENTROPY (2013)

Article Chemistry, Physical

Intermolecular potentials and the accurate prediction of the thermodynamic properties of water

I. Shvab et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

A systematic development of a polarizable potential of water

Peter T. Kiss et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Core-softened fluids as a model for water and the hydrophobic effect

Matej Hus et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

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

Federico Zipoli et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Accurate statistical associating fluid theory for chain molecules formed from Mie segments

Thomas Lafitte et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Transferable Mixing of Atomistic and Coarse-Grained Water Models

Humberto C. Gonzalez et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

Article Chemistry, Physical

Systematic Improvement of a Classical Molecular Model of Water

Lee-Ping Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

Article Chemistry, Physical

Testing recent charge-on-spring type polarizable water models. I. Melting temperature and ice properties

Perer T. Kiss et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Surface properties of the polarizable Baranyai-Kiss water model

Peter Kiss et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Thermodynamic state-dependent structure-based coarse-graining of confined water

S. Y. Mashayak et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Review Chemistry, Physical

Coarse-grained molecular models of water: a review

Kevin R. Hadley et al.

MOLECULAR SIMULATION (2012)

Article Physics, Fluids & Plasmas

Error estimate of short-range force calculation in inhomogeneous molecular systems

Han Wang et al.

PHYSICAL REVIEW E (2012)

Review Chemistry, Applied

From Interfacial Water to Macroscopic Observables: A Review

Alberto Striolo

ADSORPTION SCIENCE & TECHNOLOGY (2011)

Article Chemistry, Physical

Sources of the deficiencies in the popular SPC/E and TIP3P models of water

Peter T. Kiss et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

A simple, efficient polarizable coarse-grained water model for molecular dynamics simulations

Sereina Riniker et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Core-softened fluids, water-like anomalies, and the liquid-liquid critical points

Evy Salcedo et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Semi-bottom-up coarse graining of water based on microscopic simulations

Lianghui Gao et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility

Gabriele Raabe et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Water Defect and Pore Formation in Atomistic and Coarse-Grained Lipid Membranes: Pushing the Limits of Coarse Graining

W. F. Drew Bennett et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Materials Science, Ceramics

Isotropic soft-core potentials with two characteristic length scales and anomalous behaviour

Pol Vilaseca et al.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2011)

Article Chemistry, Physical

The CUMULUS Coarse Graining Method: Transferable Potentials for Water and Solutes

Bram van Hoof et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2011)

Article Chemistry, Physical

SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide

Carlos Avendano et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2011)

Article Chemistry, Physical

Simulating water with rigid non-polarizable models: a general perspective

Carlos Vega et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Coarse-grained force field for ionic surfactants

Wataru Shinoda et al.

SOFT MATTER (2011)

Article Chemistry, Physical

The search for the hydrophobic force law

Matte U. Hammer et al.

FARADAY DISCUSSIONS (2010)

Article Chemistry, Physical

Softness dependence of the anomalies for the continuous shouldered well potential

Pol Vilaseca et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration

Panagiotis G. Karamertzanis et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

A Coarse-Grained Model Based on Morse Potential for Water and n-Alkanes

See-Wing Chiu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Another Coarse Grain Model for Aqueous Solvation: WAT FOUR?

Leonardo Darre et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Parametrization and Application of a Coarse Grained Force Field for Benzene/Fullerene Interactions with Lipids

Russell DeVane et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Article Chemistry, Physical

A New Coarse-Grained Model for Water: The Importance of Electrostatic Interactions

Zhe Wu et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Article Chemistry, Physical

Current Status of the AMOEBA Polarizable Force Field

Jay W. Ponder et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Article Biochemical Research Methods

Role of Lipids in Spheroidal High Density Lipoproteins

Timo Vuorela et al.

PLOS COMPUTATIONAL BIOLOGY (2010)

Article Chemistry, Physical

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

Han Wang et al.

EUROPEAN PHYSICAL JOURNAL E (2009)

Article Chemistry, Physical

Clusters of classical water models

Peter T. Kiss et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Martini Coarse-Grained Force Field: Extension to Carbohydrates

Cesar A. Lopez et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

Transferable Coarse Grain Nonbonded Interaction Model for Amino Acids

Russell DeVane et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Review Chemistry, Physical

The Properties of Water: Insights from Quantum Simulations

Francesco Paesani et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Physical

A Coarse-Grained Model for Polyethylene Oxide and Polyethylene Glycol: Conformation and Hydrodynamics

Hwankyu Lee et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Physical

Water Modeled As an Intermediate Element between Carbon and Silicon

Valeria Molinero et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Multidisciplinary

Molecular View of Cholesterol Flip-Flop and Chemical Potential in Different Membrane Environments

W. F. Drew Bennett et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Physical

Water-like structure with repulsive double-core interactions

Aurelien Perera et al.

MOLECULAR PHYSICS (2009)

Article Chemistry, Physical

Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy

Aviel Chaimovich et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Waterlike hierarchy of anomalies in a continuous spherical shouldered potential

Alan Barros de Oliveira et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

The MARTINI coarse-grained force field: Extension to proteins

Luca Monticelli et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Chemistry, Multidisciplinary

Cholesterol shows preference for the interior of polyunsaturated lipid

Siewert J. Marrink et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Editorial Material Multidisciplinary Sciences

Large-scale molecular dynamics simulations of self-assembling systems

Michael L. Klein et al.

SCIENCE (2008)

Article Chemistry, Physical

Coarse-grained molecular modeling of non-ionic surfactant self-assembly

Wataru Shinoda et al.

SOFT MATTER (2008)

Article Multidisciplinary Sciences

Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths

Sergey V. Buldyrev et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)

Article Chemistry, Multidisciplinary

G protein-coupled receptors self-assemble in dynamics simulations of model bilayers

Xavier Periole et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

Article Chemistry, Physical

The MARTINI force field: Coarse grained model for biomolecular simulations

Siewert J. Marrink et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Chemistry, Physical

Representability problems for coarse-grained water potentials

Margaret E. Johnson et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Structural anomalies for a three dimensional isotropic core-softened potential

Alan Barros de Oliveira et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Coarse grained protein-lipid model with application to lipoprotein particles

AY Shih et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Article Chemistry, Multidisciplinary

Insertion and assembly of membrane proteins via simulation

PJ Bond et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

Article Chemistry, Physical

Thermodynamic and dynamic anomalies for a three-dimensional isotropic core-softened potential

AB de Oliveira et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Simulating fluid-phase equilibria of water from first principles

MJ McGrath et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Chemistry, Physical

Flexible simple point-charge water model with improved liquid-state properties

YJ Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

A general purpose model for the condensed phases of water: TIP4P/2005

JLF Abascal et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Physics, Multidisciplinary

Structural order for one-scale and two-scale potentials

ZY Yan et al.

PHYSICAL REVIEW LETTERS (2005)

Article Chemistry, Physical

A potential model for the study of ices and amorphous water:: TIP4P/Ice -: art. no. 234511

JLF Abascal et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Letter Chemistry, Physical

A multiscale coarse-graining method for biomolecular systems

S Izvekov et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Review Biochemistry & Molecular Biology

Modeling water, the hydrophobic effect, and ion solvation

KA Dill et al.

ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE (2005)

Article Chemistry, Physical

Temperature-quench molecular dynamics simulations for fluid phase equilibria

F Martínez-Veracoechea et al.

MOLECULAR SIMULATION (2005)

Review Physics, Condensed Matter

Coarse grain models and the computer simulation of soft materials

SO Nielsen et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2004)

Article Chemistry, Physical

A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums

SW Rick

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

M3B: A coarse grain force field for molecular simulations of malto-oligosaccharides and their water mixtures

V Molinero et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Physical

Coarse grained model for semiquantitative lipid simulations

SJ Marrink et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Physical

Temperature and pressure dependence of the AMOEBA water model

PY Ren et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Review Chemistry, Physical

Multi-scale molecular modeling of chemical reactivity

EE Santiso et al.

MOLECULAR SIMULATION (2004)

Article Chemistry, Physical

Tracing the phase diagram of the four-site water potential (TIP4P)

E Sanz et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Physics, Multidisciplinary

Phase diagram of water from computer simulation

E Sanz et al.

PHYSICAL REVIEW LETTERS (2004)

Article Chemistry, Physical

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

HW Horn et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Review Chemistry, Physical

Polarizable atomic multipole water model for molecular mechanics simulation

PY Ren et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2003)

Article Chemistry, Physical

A reappraisal of what we have learnt during three decades of computer simulations on water

B Guillot

JOURNAL OF MOLECULAR LIQUIDS (2002)

Article Physics, Condensed Matter

Beware of density dependent pair potentials

AA Louis

JOURNAL OF PHYSICS-CONDENSED MATTER (2002)

Article Chemistry, Physical

A coarse grain model for phospholipid simulations

JC Shelley et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2001)

Review Chemistry, Physical

How to build a better pair potential for water

B Guillot et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

Molecular dynamics simulations of water with novel shell-model potentials

PJ van Maaren et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2001)

Article Multidisciplinary Sciences

Generic mechanism for generating a liquid-liquid phase transition

G Franzese et al.

NATURE (2001)

Article Chemistry, Physical

Development of polarizable water force fields for phase equilibrium calculations

B Chen et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2000)