Parallelization and improvements of the generalized born model with a simple sWitching function for modern graphics processors

Multiscale Modeling of a Conditionally Disordered pH-Sensing Chaperone

(2015) Logan S. Ahlstrom et al.   JOURNAL OF MOLECULAR BIOLOGY

Heterogeneous Preferential Solvation of Water and Trifluoroethanol in Homologous Lysozymes

(2014) Evan J. Arthur et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Folding Simulations for Proteins with Diverse Topologies Are Accessible in Days with a Physics-Based Force Field and Implicit Solvent

(2014) Hai Nguyen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Crowding Induced Collective Hydration of Biological Macromolecules over Extended Distances

(2013) John T. King et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomistic simulations of pH-dependent self-assembly of micelle and bilayer from fatty acids

(2012) Brian H. Morrow et al.   JOURNAL OF CHEMICAL PHYSICS

OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation

(2012) Peter Eastman et al.   Journal of Chemical Theory and Computation

Surveying implicit solvent models for estimating small molecule absolute hydration free energies

(2011) Jennifer L. Knight et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effective Approximation of Molecular Volume Using Atom-Centered Dielectric Functions in Generalized Born Models

(2010) Jianhan Chen   Journal of Chemical Theory and Computation

FoldGPCR: Structure prediction protocol for the transmembrane domain of G protein-coupled receptors from class A

(2010) Mayako Michino et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

The AGBNP2 Implicit Solvation Model

(2009) Emilio Gallicchio et al.   Journal of Chemical Theory and Computation

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

FACTS: Fast analytical continuum treatment of solvation

(2007) Urs Haberthür et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Implicit modeling of nonpolar solvation for simulating protein folding and conformational transitions

(2007) Jianhan Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS