Cisneros GA - Search Results

1

Case DA, Aktulga HM, Belfon K, Cerutti DS, Cisneros GA, Cruzeiro VWD, Forouzesh N, Giese TJ, Götz AW, Gohlke H, Izadi S, Kasavajhala K, Kaymak MC, King E, Kurtzman T, Lee TS, Li P, Liu J, Luchko T, Luo R, Manathunga M, Machado MR, Nguyen HM, O'Hearn KA, Onufriev AV, Pan F, Pantano S, Qi R, Rahnamoun A, Risheh A, Schott-Verdugo S, Shajan A, Swails J, Wang J, Wei H, Wu X, Wu Y, Zhang S, Zhao S, Zhu Q, Cheatham TE 3rd, Roe DR, Roitberg A, Simmerling C, York DM, Nagan MC, Merz KM Jr. Case DA, et al. Among authors: cisneros ga. J Chem Inf Model. 2023 Oct 23;63(20):6183-6191. doi: 10.1021/acs.jcim.3c01153. Epub 2023 Oct 8. J Chem Inf Model. 2023. PMID: 37805934 Free PMC article.

2

Catalytic mechanism of human DNA polymerase lambda with Mg2+ and Mn2+ from ab initio quantum mechanical/molecular mechanical studies.

Cisneros GA, Perera L, García-Díaz M, Bebenek K, Kunkel TA, Pedersen LG. Cisneros GA, et al. DNA Repair (Amst). 2008 Nov 1;7(11):1824-34. doi: 10.1016/j.dnarep.2008.07.007. Epub 2008 Aug 30. DNA Repair (Amst). 2008. PMID: 18692600 Free PMC article.

3

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings.

Loco D, Lagardère L, Cisneros GA, Scalmani G, Frisch M, Lipparini F, Mennucci B, Piquemal JP. Loco D, et al. Among authors: cisneros ga. Chem Sci. 2019 Jun 11;10(30):7200-7211. doi: 10.1039/c9sc01745c. eCollection 2019 Aug 14. Chem Sci. 2019. PMID: 31588288 Free PMC article.

4

Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations.

Kratz EG, Duke RE, Cisneros GA. Kratz EG, et al. Among authors: cisneros ga. Theor Chem Acc. 2016 Jul;135(7):166. doi: 10.1007/s00214-016-1923-8. Epub 2016 Jun 17. Theor Chem Acc. 2016. PMID: 28367078 Free PMC article.

5

Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF₄].

Vázquez-Montelongo EA, Vázquez-Cervantes JE, Cisneros GA. Vázquez-Montelongo EA, et al. Among authors: cisneros ga. Molecules. 2018 Oct 31;23(11):2830. doi: 10.3390/molecules23112830. Molecules. 2018. PMID: 30384470 Free PMC article.

6

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: cisneros ga. 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

7

Novel Histone Deacetylase Class IIa Selective Substrate Radiotracers for PET Imaging of Epigenetic Regulation in the Brain.

Bonomi R, Mukhopadhyay U, Shavrin A, Yeh HH, Majhi A, Dewage SW, Najjar A, Lu X, Cisneros GA, Tong WP, Alauddin MM, Liu RS, Mangner TJ, Turkman N, Gelovani JG. Bonomi R, et al. Among authors: cisneros ga. PLoS One. 2015 Aug 5;10(8):e0133512. doi: 10.1371/journal.pone.0133512. eCollection 2015. PLoS One. 2015. PMID: 26244761 Free PMC article.

8

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.

9

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.

10

Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions.

Liu H, Lu Z, Cisneros GA, Yang W. Liu H, et al. Among authors: cisneros ga. J Chem Phys. 2004 Jul 8;121(2):697-706. doi: 10.1063/1.1759318. J Chem Phys. 2004. PMID: 15260596

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