Darden TA - Search Results

1

QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential.

Gökcan H, Kratz E, Darden TA, Piquemal JP, Cisneros GA. Gökcan H, et al. Among authors: darden ta. J Phys Chem Lett. 2018 Jun 7;9(11):3062-3067. doi: 10.1021/acs.jpclett.8b01412. Epub 2018 May 23. J Phys Chem Lett. 2018. PMID: 29775314 Free PMC article.

2

Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions.

Cisneros GA, Piquemal JP, Darden TA. Cisneros GA, et al. Among authors: darden ta. J Phys Chem B. 2006 Jul 20;110(28):13682-4. doi: 10.1021/jp062768x. J Phys Chem B. 2006. PMID: 16836309 Free PMC article.

3

Numerical fitting of molecular properties to Hermite Gaussians.

Cisneros GA, Elking D, Piquemal JP, Darden TA. Cisneros GA, et al. Among authors: darden ta. J Phys Chem A. 2007 Nov 29;111(47):12049-56. doi: 10.1021/jp074817r. Epub 2007 Nov 1. J Phys Chem A. 2007. PMID: 17973464 Free PMC article.

4

Gaussian Multipole Model (GMM).

Elking DM, Cisneros GA, Piquemal JP, Darden TA, Pedersen LG. Elking DM, et al. Among authors: darden ta. J Chem Theory Comput. 2010;6(1):190-202. doi: 10.1021/ct900348b. J Chem Theory Comput. 2010. PMID: 20209077 Free PMC article.

5

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, Lagardère L, Darden TA, Cisneros GA, Piquemal JP. Chaudret R, et al. Among authors: darden ta. J Phys Chem A. 2014 Sep 4;118(35):7598-612. doi: 10.1021/jp5051657. Epub 2014 Jun 19. J Phys Chem A. 2014. PMID: 24878003

6

Intermolecular electrostatic energies using density fitting.

Cisneros GA, Piquemal JP, Darden TA. Cisneros GA, et al. Among authors: darden ta. J Chem Phys. 2005 Jul 22;123(4):044109. doi: 10.1063/1.1947192. J Chem Phys. 2005. PMID: 16095348 Free PMC article.

7

Towards a force field based on density fitting.

Piquemal JP, Cisneros GA, Reinhardt P, Gresh N, Darden TA. Piquemal JP, et al. Among authors: darden ta. J Chem Phys. 2006 Mar 14;124(10):104101. doi: 10.1063/1.2173256. J Chem Phys. 2006. PMID: 16542062 Free PMC article.

8

Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods.

Cisneros GA, Piquemal JP, Darden TA. Cisneros GA, et al. Among authors: darden ta. J Chem Phys. 2006 Nov 14;125(18):184101. doi: 10.1063/1.2363374. J Chem Phys. 2006. PMID: 17115732 Free PMC article.

9

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.

Gresh N, Cisneros GA, Darden TA, Piquemal JP. Gresh N, et al. Among authors: darden ta. J Chem Theory Comput. 2007 Nov;3(6):1960-1986. doi: 10.1021/ct700134r. J Chem Theory Comput. 2007. PMID: 18978934 Free PMC article.

10

Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure.

Piquemal JP, Perera L, Cisneros GA, Ren P, Pedersen LG, Darden TA. Piquemal JP, et al. Among authors: darden ta. J Chem Phys. 2006 Aug 7;125(5):054511. doi: 10.1063/1.2234774. J Chem Phys. 2006. PMID: 16942230

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