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G Andrés Cisneros
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Amber 2021
DA Case, HM Aktulga, K Belfon, IY Ben-Shalom, JT Berryman, SR Brozell, ...
University of California, San Francisco, 2021
54162021
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
Cisneros G.A, Wikfeldt K.T., Ojamae L., Lu J., Xu Y., Torabifard H., Bartok ...
Chem. Rev. 116, 7501, 2016
4182016
Anisotropic, polarizable molecular mechanics studies of inter-and intramolecular interactions and ligand− macromolecule complexes. A bottom-up strategy
N Gresh, GA Cisneros, TA Darden, JP Piquemal
Journal of chemical theory and computation 3 (6), 1960-1986, 2007
4072007
Classical electrostatics for biomolecular simulations
GA Cisneros, M Karttunen, P Ren, C Sagui
Chemical reviews 114 (1), 779-814, 2014
2832014
Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure
JP Piquemal, L Perera, GA Cisneros, P Ren, LG Pedersen, TA Darden
The Journal of chemical physics 125 (5), 2006
2362006
Towards a force field based on density fitting
JP Piquemal, GA Cisneros, P Reinhardt, N Gresh, TA Darden
The Journal of chemical physics 124 (10), 2006
2272006
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
L Lagardčre, LH Jolly, F Lipparini, F Aviat, B Stamm, ZF Jing, M Harger, ...
Chemical science 9 (4), 956-972, 2018
2082018
AmberTools
DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ...
Journal of chemical information and modeling 63 (20), 6183-6191, 2023
1682023
Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods
GA Cisneros, JP Piquemal, TA Darden
The Journal of chemical physics 125 (18), 2006
1242006
AMBER 2018; 2018
DA Case, IY Ben-Shalom, SR Brozell, DS Cerutti, TE Cheatham III, ...
University of California, San Francisco, 2018
1132018
Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase
GA Cisneros, H Liu, Y Zhang, W Yang
Journal of the American Chemical Society 125 (34), 10384-10393, 2003
1092003
Gaussian multipole model (GMM)
DM Elking, GA Cisneros, JP Piquemal, TA Darden, LG Pedersen
Journal of chemical theory and computation 6 (1), 190-202, 2010
982010
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields
EG Kratz, AR Walker, L Lagardere, F Lipparini, JP Piquemal, GA Cisneros
Journal of Computational Chemistry 37 (11), 1019-1029, 2016
952016
GEM*: A molecular electronic density-based force field for molecular dynamics simulations
RE Duke, ON Starovoytov, JP Piquemal, GA Cisneros
Journal of Chemical Theory and Computation 10 (4), 1361-1365, 2014
802014
The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: Understanding from theory and experiment
GA Cisneros, M Wang, P Silinski, MC Fitzgerald, W Yang
Biochemistry 43 (22), 6885-6892, 2004
772004
Reaction Mechanism of the ε Subunit of E. coli DNA Polymerase III: Insights into Active Site Metal Coordination and Catalytically Significant Residues
GA Cisneros, L Perera, RM Schaaper, LC Pedersen, RE London, ...
Journal of the American Chemical Society 131 (4), 1550-1556, 2009
742009
Mutations along a TET2 active site scaffold stall oxidation at 5-hydroxymethylcytosine
MY Liu, H Torabifard, DJ Crawford, JE DeNizio, XJ Cao, BA Garcia, ...
Nature chemical biology 13 (2), 181-187, 2017
722017
Simple formulas for improved point‐charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding
GA Cisneros, SNI Tholander, O Parisel, TA Darden, D Elking, L Perera, ...
International journal of quantum chemistry 108 (11), 1905-1912, 2008
722008
Intermolecular electrostatic energies using density fitting
GA Cisneros, JP Piquemal, TA Darden
The Journal of chemical physics 123 (4), 2005
702005
Ab Initio QM/MM Calculations Show an Intersystem Crossing in the Hydrogen Abstraction Step in Dealkylation Catalyzed by AlkB
D Fang, RL Lord, GA Cisneros
The Journal of Physical Chemistry B 117 (21), 6410-6420, 2013
692013
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