| 1 |
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
Chaudret R, Gresh N, Narth C, Lagardere L, Darden TA, Cisneros GA, Piquemal JP
Journal of Physical Chemistry A, 118(35), 7598, 2014 |
| 2 |
Reaction Mechanism of the epsilon Subunit of E-coli DNA Polymerase III: Insights into Active Site Metal Coordination and Catalytically Significant Residues
Cisneros GA, Perera L, Schaaper RM, Pedersen LC, London RE, Pedersen LG, Darden TA
Journal of the American Chemical Society, 131(4), 1550, 2009 |
| 3 |
Numerical fitting of molecular properties to Hermite Gaussians
Cisneros GA, Elking D, Piquemal JP, Darden TA
Journal of Physical Chemistry A, 111(47), 12049, 2007 |
| 4 |
Molecular dynamics simulations of DNA with polarizable force fields: Convergence of an ideal B-DNA structure to the crystallographic structure
Babin V, Baucom J, Darden TA, Sagui C
Journal of Physical Chemistry B, 110(23), 11571, 2006 |
| 5 |
Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions
Cisneros GA, Piquemal JP, Darden TA
Journal of Physical Chemistry B, 110(28), 13682, 2006 |
| 6 |
Simulation of Ca2+ and Mg2+ solvation using polarizable atomic multipole potential
Jiao D, King C, Grossfield A, Darden TA, Ren PY
Journal of Physical Chemistry B, 110(37), 18553, 2006 |
| 7 |
Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations
Sagui C, Pedersen LG, Darden TA
Journal of Chemical Physics, 120(1), 73, 2004 |
| 8 |
Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations
Sagui C, Pomorski P, Darden TA, Roland C
Journal of Chemical Physics, 120(9), 4530, 2004 |
| 9 |
Molecular dynamics simulations of the d(CCAACGTTGG)(2) decamer in crystal environment: Comparison of atomic point-charge, extra-point, and polarizable force fields
Baucom J, Transue T, Fuentes-Cabrera M, Krahn JM, Darden TA, Sagui C
Journal of Chemical Physics, 121(14), 6998, 2004 |
| 10 |
Early unfolding response of a stable protein domain to environmental changes
Perera L, Darden TA, Duke RE, Venkateswarlu D, Pedersen LG
Journal of Physical Chemistry A, 108(45), 9834, 2004 |
