Published in J Comput Chem on July 05, 2013
GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations. J Chem Theory Comput (2014) 0.92
Multipolar Ewald methods, 2: applications using a quantum mechanical force field. J Chem Theory Comput (2015) 0.83
Towards a force field based on density fitting. J Chem Phys (2006) 1.70
Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure. J Chem Phys (2006) 1.69
Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy. J Chem Theory Comput (2007) 1.58
Gaussian Multipole Model (GMM). J Chem Theory Comput (2010) 1.02
Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions. J Phys Chem B (2006) 0.90
Ab initio QM/MM calculations show an intersystem crossing in the hydrogen abstraction step in dealkylation catalyzed by AlkB. J Phys Chem B (2013) 0.88
Concentration-independent pH detection with a luminescent dimetallic Eu(III)-based probe. J Am Chem Soc (2012) 0.87
Development of AMOEBA force field for 1,3-dimethylimidazolium based ionic liquids. J Phys Chem B (2014) 0.84
Correlation between electron localization and metal ion mutagenicity in DNA synthesis from QM/MM calculations. Phys Chem Chem Phys (2011) 0.82
S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations. J Phys Chem A (2014) 0.82
Conformational analysis of Clostridium difficile toxin B and its implications for substrate recognition. PLoS One (2012) 0.81
Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways. J Phys Chem B (2012) 0.81
The kinase activity of the Helicobacter pylori Asp-tRNA(Asn)/Glu-tRNA(Gln) amidotransferase is sensitive to distal mutations in its putative ammonia tunnel. Biochemistry (2011) 0.79
Unraveling low-barrier hydrogen bonds in complex systems with a simple quantum topological criterion. Chemistry (2011) 0.77
Novel alkoxide cluster topologies featuring rare seesaw geometry at transition metal centers. Chemistry (2013) 0.77
Computational analysis of ammonia transfer along two intramolecular tunnels in Staphylococcus aureus glutamine-dependent amidotransferase (GatCAB). J Phys Chem B (2015) 0.76
Computational prediction of residues involved in fidelity checking for DNA synthesis in DNA polymerase I. Biochemistry (2012) 0.76
Disruption of intrinsic motions as a mechanism for enzyme inhibition. Biophys J (2013) 0.75