Published in J Chem Theory Comput on March 09, 2011
New Python-based methods for data processing. Acta Crystallogr D Biol Crystallogr (2013) 2.34
MOIL-opt: Energy-Conserving Molecular Dynamics on a GPU/CPU system. J Chem Theory Comput (2011) 1.27
Modeling Structural Coordination and Ligand Binding in Zinc Proteins with a Polarizable Potential. J Chem Theory Comput (2012) 1.01
Classical electrostatics for biomolecular simulations. Chem Rev (2013) 1.00
Significant reduction in errors associated with nonbonded contacts in protein crystal structures: automated all-atom refinement with PrimeX. Acta Crystallogr D Biol Crystallogr (2012) 0.95
Peptide crystal simulations reveal hidden dynamics. J Am Chem Soc (2013) 0.90
The Structure, Thermodynamics and Solubility of Organic Crystals from Simulation with a Polarizable Force Field. J Chem Theory Comput (2012) 0.88
Computational insights for the discovery of non-ATP competitive inhibitors of MAP kinases. Curr Pharm Des (2012) 0.85
Multipolar Ewald methods, 2: applications using a quantum mechanical force field. J Chem Theory Comput (2015) 0.83
Dead-End Elimination with a Polarizable Force Field Repacks PCNA Structures. Biophys J (2015) 0.81
Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors. J Chem Phys (2015) 0.77
Ensembler: Enabling High-Throughput Molecular Simulations at the Superfamily Scale. PLoS Comput Biol (2016) 0.75
Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals. Phys Chem Chem Phys (2016) 0.75
Automating crystallographic structure solution and refinement of protein-ligand complexes. Acta Crystallogr D Biol Crystallogr (2013) 0.75