Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficients

Prediction of phase equilibria in systems containing large flexible molecules using COSMO-RS: State-of-the-problem

(2012) Liudmila Mokrushina et al.   FLUID PHASE EQUILIBRIA

Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study

(2012) Thomas J. Piggot et al.   Journal of Chemical Theory and Computation

Large Influence of Cholesterol on Solute Partitioning into Lipid Membranes

(2012) Christian L. Wennberg et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Capacities of Membrane Lipids to Accumulate Neutral Organic Chemicals

(2011) Satoshi Endo et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Development of the CHARMM Force Field for Lipids

(2011) R. W. Pastor et al.   Journal of Physical Chemistry Letters

The COSMO and COSMO-RS solvation models

(2011) Andreas Klamt   Wiley Interdisciplinary Reviews-Computational Molecular Science

Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models

(2010) Pär Bjelkmar et al.   Journal of Chemical Theory and Computation

Combination of the CHARMM27 force field with united-atom lipid force fields

(2010) Nicolas Sapay et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

(2010) Andreas Klamt et al.   Annual Review of Chemical and Biomolecular Engineering

CHARMM-GUI Membrane Builder for Mixed Bilayers and Its Application to Yeast Membranes

(2009) Sunhwan Jo et al.   BIOPHYSICAL JOURNAL

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

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

Development of a dynamic delivery method for in vitro bioassays

(2009) Jung-Hwan Kwon et al.   CHEMOSPHERE

Evaluation of Liposome−Water Partitioning for Predicting Bioaccumulation Potential of Hydrophobic Organic Chemicals

(2009) Stephan A. van der Heijden et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

The role of lipid composition for insertion and stabilization of amino acids in membranes

(2009) Anna C. V. Johansson et al.   JOURNAL OF CHEMICAL PHYSICS

United Atom Lipid Parameters for Combination with the Optimized Potentials for Liquid Simulations All-Atom Force Field

(2009) Jakob P. Ulmschneider et al.   Journal of Chemical Theory and Computation

On the Validation of Molecular Dynamics Simulations of Saturated andcis-Monounsaturated Phosphatidylcholine Lipid Bilayers: A Comparison with Experiment

(2009) David Poger et al.   Journal of Chemical Theory and Computation

Free Energy for the Permeation of Na+and Cl−Ions and Their Ion-Pair through a Zwitterionic Dimyristoyl Phosphatidylcholine Lipid Bilayer by Umbrella Integration with Harmonic Fourier Beads

(2009) Ilja V. Khavrutskii et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Distribution of Amino Acids in a Lipid Bilayer from Computer Simulations

(2008) Justin L. MacCallum et al.   BIOPHYSICAL JOURNAL

Toward a Class-Independent Quantitative Structure−Activity Relationship Model for Uncouplers of Oxidative Phosphorylation

(2008) Simon Spycher et al.   CHEMICAL RESEARCH IN TOXICOLOGY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

COSMOmic: A Mechanistic Approach to the Calculation of Membrane−Water Partition Coefficients and Internal Distributions within Membranes and Micelles

(2008) Andreas Klamt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

(2007) Berk Hess   Journal of Chemical Theory and Computation