Published in Mol Simul on July 04, 2012
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Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy. Phys Chem Chem Phys (2009) 0.95
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A Coarse-Grained Model Based on Morse Potential for Water and n-Alkanes. J Chem Theory Comput (2010) 0.88
A coarse-grained model for amorphous and crystalline fatty acids. J Chem Phys (2010) 0.88
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An automatic coarse-graining and fine-graining simulation method: application on polyethylene. J Phys Chem B (2006) 0.85
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Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method. J Phys Chem B (2005) 0.85
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A methane-water model for coarse-grained simulations of solutions and clathrate hydrates. J Phys Chem B (2010) 0.83
Multiscale Modeling of Poly(ethylene oxide)-Poly(propylene oxide)-Poly(ethylene oxide) Triblock Copolymer Micelles in Aqueous Solution. J Chem Theory Comput (2006) 0.83
Fast centroid molecular dynamics: a force-matching approach for the predetermination of the effective centroid forces. J Chem Phys (2005) 0.82
A semi-implicit solvent model for the simulation of peptides and proteins. J Comput Chem (2004) 0.81
Mimicking coarse-grained simulations without coarse-graining: enhanced sampling by damping short-range interactions. J Chem Phys (2010) 0.81
Systematic coarse-graining of molecular models by the Newton inversion method. Faraday Discuss (2010) 0.80
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Particle-Based Implicit Solvent Model for Biosimulations: Application to Proteins and Nucleic Acids Hydration. J Chem Theory Comput (2006) 0.79
A Simulation Study of the Self-Assembly of Coarse-Grained Skin Lipids. Soft Matter (2012) 0.79
The CUMULUS coarse graining method: transferable potentials for water and solutes. J Phys Chem B (2011) 0.79
Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects. J Comput Chem (2011) 0.79
Structural anomalies for a three dimensional isotropic core-softened potential. J Chem Phys (2006) 0.77
The O-glycosylated linker from the Trichoderma reesei Family 7 cellulase is a flexible, disordered protein. Biophys J (2010) 1.11
Computational investigation of glycosylation effects on a family 1 carbohydrate-binding module. J Biol Chem (2011) 1.00
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Coarse-grained force field for simulating polymer-tethered silsesquioxane self-assembly in solution. J Chem Phys (2007) 0.91
On the investigation of coarse-grained models for water: balancing computational efficiency and the retention of structural properties. J Phys Chem B (2010) 0.89
Binding site dynamics and aromatic-carbohydrate interactions in processive and non-processive family 7 glycoside hydrolases. J Phys Chem B (2013) 0.84
Organic-inorganic telechelic molecules: solution properties from simulations. J Chem Phys (2006) 0.83
Molecular simulations of liquid-liquid interfacial properties: water-n-alkane and water-methanol-n-alkane systems. Phys Rev E Stat Nonlin Soft Matter Phys (2003) 0.82
Tribological durability of silane monolayers on silicon. Langmuir (2011) 0.81
Examining the phase transition behavior of amphiphilic lipids in solution using statistical temperature molecular dynamics and replica-exchange Wang-Landau methods. J Chem Phys (2013) 0.80
Comparison of nonequilibrium molecular dynamics with experimental measurements in the nonlinear shear-thinning regime. Phys Rev Lett (2002) 0.79
Operator splitting algorithm for isokinetic SLLOD molecular dynamics. J Chem Phys (2005) 0.79
Frictional dynamics of alkylsilane monolayers on SiO2: effect of 1-n-butyl-3-methylimidazolium nitrate as a lubricant. Langmuir (2009) 0.77
Examining the frictional forces between mixed hydrophobic-hydrophilic alkylsilane monolayers. J Chem Phys (2012) 0.77
Molecular dynamics study of the behavior of selected nanoscale building blocks in a gel-phase lipid bilayer. J Phys Chem B (2010) 0.77
Evaluation of force fields for molecular simulation of polyhedral oligomeric silsesquioxanes. J Phys Chem B (2006) 0.77
Ab initio analysis of the structural properties of alkyl-substituted polyhedral oligomeric silsesquioxanes. J Phys Chem A (2007) 0.77
A Wang-Landau study of a lattice model for lipid bilayer self-assembly. J Chem Phys (2012) 0.76
Tunable transition from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulation. Soft Matter (2015) 0.75
Phase behavior of dipolar associating fluids from the SAFT-VR+D equation of state. J Chem Phys (2007) 0.75
Predicting the phase behavior of nitrogen + n-alkanes for enhanced oil recovery from the SAFT-VR approach: examining the effect of the quadrupole moment. J Phys Chem B (2006) 0.75
Tribology of monolayer films: comparison between n-alkanethiols on gold and n-alkyl trichlorosilanes on silicon. Langmuir (2009) 0.75
On the behavior of solutions of xenon in liquid n-alkanes: solubility of xenon in n-pentane and n-hexane. J Phys Chem B (2010) 0.75
Development of an equation of state for electrolyte solutions by combining the statistical associating fluid theory and the mean spherical approximation for the nonprimitive model. J Chem Phys (2007) 0.75
Prediction of viscosity for molecular fluids at experimentally accessible shear rates using the transient time correlation function formalism. J Chem Phys (2006) 0.75
Viscosity of liquid perfluoroalkanes and perfluoroalkylalkane surfactants. J Phys Chem B (2011) 0.75
Liquid phase behavior of perfluoroalkylalkane surfactants. J Phys Chem B (2007) 0.75
Liquid mixtures of xenon with fluorinated species: xenon + sulfur hexafluoride. J Phys Chem B (2007) 0.75
Predicting mixture phase equilibria and critical behavior using the SAFT-VRX approach. J Phys Chem B (2005) 0.75
Equation of state and liquid-vapor equilibria of one- and two-Yukawa hard-sphere chain fluids: theory and simulation. J Chem Phys (2004) 0.75
Incorporating configurational-bias Monte Carlo into the Wang-Landau algorithm for continuous molecular systems. J Chem Phys (2012) 0.75
Fourier space approach to the classical density functional theory for multi-Yukawa and square-well fluids. J Chem Phys (2012) 0.75
Systems involving hydrogenated and fluorinated chains: volumetric properties of perfluoroalkanes and perfluoroalkylalkane surfactants. J Phys Chem B (2011) 0.75
The oscillatory damped behaviour of incommensurate double-walled carbon nanotubes. Nanotechnology (2004) 0.75
Vapor pressure of perfluoroalkylalkanes: the role of the dipole. J Phys Chem B (2015) 0.75
Phase behavior of dipolar fluids from a modified statistical associating fluid theory for potentials of variable range. J Chem Phys (2006) 0.75
Predicting adsorption isotherms using a two-dimensional statistical associating fluid theory. J Chem Phys (2007) 0.75
Modeling the phase behavior of H2S+n-alkane binary mixtures using the SAFT-VR+D approach. J Phys Chem B (2008) 0.75
Aggregation of POSS monomers in liquid hexane: a molecular-simulation study. J Phys Chem B (2007) 0.75
Frictional properties of mixed fluorocarbon/hydrocarbon silane monolayers: a simulation study. Langmuir (2012) 0.75