Cisneros GA - 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: cisneros ga. 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

Intermolecular electrostatic energies using density fitting.

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

3

Towards a force field based on density fitting.

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

4

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

Cisneros GA, Piquemal JP, Darden TA. Cisneros GA, et al. 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.

5

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: cisneros ga. J Chem Phys. 2006 Aug 7;125(5):054511. doi: 10.1063/1.2234774. J Chem Phys. 2006. PMID: 16942230

6

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. J Chem Phys. 2006 Nov 14;125(18):184101. doi: 10.1063/1.2363374. J Chem Phys. 2006. PMID: 17115732 Free PMC article.

7

Numerical fitting of molecular properties to Hermite Gaussians.

Cisneros GA, Elking D, Piquemal JP, Darden TA. Cisneros GA, et al. 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.

8

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: cisneros ga. J Chem Theory Comput. 2007 Nov;3(6):1960-1986. doi: 10.1021/ct700134r. J Chem Theory Comput. 2007. PMID: 18978934 Free PMC article.

9

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. Cisneros GA, et al. J Am Chem Soc. 2009 Feb 4;131(4):1550-6. doi: 10.1021/ja8082818. J Am Chem Soc. 2009. PMID: 19119875 Free PMC article.

10

Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding.

Cisneros GA, Tholander SN, Parisel O, Darden TA, Elking D, Perera L, Piquemal JP. Cisneros GA, et al. Int J Quantum Chem. 2008;108(11):1905-1912. doi: 10.1002/qua.21675. Int J Quantum Chem. 2008. PMID: 19606279 Free PMC article.

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