Dissipative particle dynamics: Systematic parametrization using water-octanol partition coefficients

Perspective: Dissipative particle dynamics

(2017) Pep Español et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Octanol/Water Partition Coefficients of Alcohol Ethoxylate Surfactants Using a Combination of Molecular Dynamics and the Conductor-like Screening Model for Realistic Solvents

(2016) Peyman Yamin et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases

(2016) Johannes G. E. M. Fraaije et al.   Journal of Chemical Information and Modeling

Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water

(2016) Caitlin C. Bannan et al.   Journal of Chemical Theory and Computation

Toward a Standard Protocol for Micelle Simulation

(2016) Michael A. Johnston et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Parametrization of Chain Molecules in Dissipative Particle Dynamics

(2016) Ming-Tsung Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvation Thermodynamics of Organic Molecules by the Molecular Integral Equation Theory: Approaching Chemical Accuracy

(2015) Ekaterina L. Ratkova et al.   CHEMICAL REVIEWS

Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules

(2015) Tristan Bereau et al.   Journal of Chemical Theory and Computation

Predicting Partition Coefficients with a Simple All-Atom/Coarse-Grained Hybrid Model

(2015) Samuel Genheden   Journal of Chemical Theory and Computation

Prediction of partition coefficients for complex environmental contaminants: Validation of COSMOtherm, ABSOLV, and SPARC

(2014) Angelika Stenzel et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

Prediction of Solubilities and Partition Coefficients in Polymers Using COSMO-RS

(2014) Christoph Loschen et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Why Is Poly(oxyethylene) Soluble in Water? Evidence from the Thermodynamic Profile of the Conformational Equilibria of 1,2-Dimethoxyethane and Dimethoxymethane Revealed by Raman Spectroscopy

(2014) Ryoichi Wada et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Perspective on the Martini model

(2013) Siewert J. Marrink et al.   CHEMICAL SOCIETY REVIEWS

Calculations of Critical Micelle Concentration by Dissipative Particle Dynamics Simulations: The Role of Chain Rigidity

(2013) Ming-Tsung Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

DL_MESO: highly scalable mesoscale simulations

(2013) Michael A. Seaton et al.   MOLECULAR SIMULATION

Prediction of 1-octanol–water and air–water partition coefficients for nitro-aromatic compounds from molecular dynamics simulations

(2013) Navendu Bhatnagar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Direct calculation of 1-octanol–water partition coefficients from adaptive biasing force molecular dynamics simulations

(2012) Navendu Bhatnagar et al.   JOURNAL OF CHEMICAL PHYSICS

Computational prediction of ionic liquid 1-octanol/water partition coefficients

(2012) Ganesh Kamath et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of then-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation

(2011) Nuno M. Garrido et al.   AICHE JOURNAL

Efficient Solvation Free Energy Calculations of Amino Acid Analogs by Expanded Ensemble Molecular Simulation

(2011) Andrew S. Paluch et al.   Journal of Chemical Theory and Computation

Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation

(2011) Andrew S. Paluch et al.   Journal of Chemical Theory and Computation

Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity

(2011) Nuno M. Garrido et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data

(2011) Nuno M. Garrido et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Good Practices in Free-Energy Calculations

(2010) Andrew Pohorille et al.   JOURNAL OF PHYSICAL CHEMISTRY B

COSMO-RS Calculations of Partition Coefficients: Different Tools for Conformation Search

(2009) M. Buggert et al.   CHEMICAL ENGINEERING & TECHNOLOGY

1-Octanol/Water Partition Coefficients ofn-Alkanes from Molecular Simulations of Absolute Solvation Free Energies

(2009) Nuno M. Garrido et al.   Journal of Chemical Theory and Computation

Basic ingredients of free energy calculations: A review

(2009) Clara D. Christ et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Prediction of Partition Coefficients by Multiscale Hybrid Atomic-Level/Coarse-Grain Simulations

(2007) Julien Michel et al.   JOURNAL OF PHYSICAL CHEMISTRY B