G Andres Cisneros
TitreCitée parAnnée
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
3152007
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), 054511, 2006
2022006
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), 104101, 2006
1772006
Classical electrostatics for biomolecular simulations
GA Cisneros, M Karttunen, P Ren, C Sagui
Chemical reviews 114 (1), 779-814, 2013
1612013
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
1452016
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
1062003
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), 184101, 2006
972006
Gaussian multipole model (GMM)
DM Elking, GA Cisneros, JP Piquemal, TA Darden, LG Pedersen
Journal of chemical theory and computation 6 (1), 190-202, 2009
742009
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
742004
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
622008
Intermolecular electrostatic energies using density fitting
GA Cisneros, JP Piquemal, TA Darden
The Journal of chemical physics 123 (4), 044109, 2005
592005
Catalytic mechanism of human DNA polymerase λ with Mg2+ and Mn2+ from ab initio quantum mechanical/molecular mechanical studies
GA Cisneros, L Perera, M García-Díaz, K Bebenek, TA Kunkel, ...
DNA repair 7 (11), 1824-1834, 2008
532008
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
502014
Concentration-independent pH detection with a luminescent dimetallic Eu (III)-based probe
JD Moore, RL Lord, GA Cisneros, MJ Allen
Journal of the American Chemical Society 134 (42), 17372-17375, 2012
502012
Application of Gaussian electrostatic model (GEM) distributed multipoles in the AMOEBA force field
GA Cisneros
Journal of chemical theory and computation 8 (12), 5072-5080, 2012
502012
Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions
H Liu, Z Lu, GA Cisneros, W Yang
The Journal of chemical physics 121 (2), 697-706, 2004
492004
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
482009
Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions
GA Cisneros, JP Piquemal, TA Darden
The journal of physical chemistry B 110 (28), 13682-13684, 2006
462006
Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order “chain-of-replicas” methods
GA Cisneros, H Liu, Z Lu, W Yang
The Journal of chemical physics 122 (11), 114502, 2005
422005
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
412016
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