All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5

Correction to Force Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvation

(2016) Jin Zhang et al.   Journal of Chemical Information and Modeling

Force Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvation

(2015) Jin Zhang et al.   Journal of Chemical Information and Modeling

A Simple and Transferable All-Atom/Coarse-Grained Hybrid Model to Study Membrane Processes

(2015) Samuel Genheden 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

Direct Mixing of Atomistic Solutes and Coarse-Grained Water

(2014) Mario Orsi et al.   Journal of Chemical Theory and Computation

Blind prediction of solvation free energies from the SAMPL4 challenge

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Coarse-Graining Methods for Computational Biology

(2013) Marissa G. Saunders et al.   Annual Review of Biophysics

Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration

(2013) Cameron Abrams et al.   Entropy

Perspective: Coarse-grained models for biomolecular systems

(2013) W. G. Noid   JOURNAL OF CHEMICAL PHYSICS

Assessing the quality of absolute hydration free energies among CHARMM-compatible ligand parameterization schemes

(2013) Jennifer L. Knight et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Comparative assessment of the ELBA coarse-grained model for water

(2013) Mario Orsi   MOLECULAR PHYSICS

Biomolecular Simulation: A Computational Microscope for Molecular Biology

(2012) Ron O. Dror et al.   Annual Review of Biophysics

Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field

(2012) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

The SAMPL3 blind prediction challenge: transfer energy overview

(2012) Matthew T. Geballe et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Let’s get honest about sampling

(2011) David L. Mobley   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The ELBA Force Field for Coarse-Grain Modeling of Lipid Membranes

(2011) Mario Orsi et al.   PLoS One

Biomolecular modeling and simulation: a field coming of age

(2011) Tamar Schlick et al.   QUARTERLY REVIEWS OF BIOPHYSICS

A CROC stronger than ROC: measuring, visualizing and optimizing early retrieval

(2010) S. J. Swamidass et al.   BIOINFORMATICS

The SAMPL2 blind prediction challenge: introduction and overview

(2010) Matthew T. Geballe et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Combining an Elastic Network With a Coarse-Grained Molecular Force Field: Structure, Dynamics, and Intermolecular Recognition

(2009) Xavier Periole et al.   Journal of Chemical Theory and Computation

Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations

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

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

(2009) J. Peter Guthrie   JOURNAL OF PHYSICAL CHEMISTRY B

Microsecond Molecular Dynamics Simulation Shows Effect of Slow Loop Dynamics on Backbone Amide Order Parameters of Proteins†

(2008) Paul Maragakis et al.   JOURNAL OF PHYSICAL CHEMISTRY B