Dissipative particle dynamics: Systematic parametrization using water-octanol partition coefficients
Published 2017 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Dissipative particle dynamics: Systematic parametrization using water-octanol partition coefficients
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 147, Issue 9, Pages 094503
Publisher
AIP Publishing
Online
2017-09-07
DOI
10.1063/1.4992111
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started