G Andrés Cisneros
Citée par
Citée par
Amber 2021
DA Case, HM Aktulga, K Belfon, IY Ben-Shalom, JT Berryman, SR Brozell, ...
University of California, San Francisco, 2021
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
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
Classical electrostatics for biomolecular simulations
GA Cisneros, M Karttunen, P Ren, C Sagui
Chemical reviews 114 (1), 779-814, 2014
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
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
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
L Lagardère, LH Jolly, F Lipparini, F Aviat, B Stamm, ZF Jing, M Harger, ...
Chemical science 9 (4), 956-972, 2018
DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ...
Journal of chemical information and modeling 63 (20), 6183-6191, 2023
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
AMBER 2018; 2018
DA Case, IY Ben-Shalom, SR Brozell, DS Cerutti, TE Cheatham III, ...
University of California, San Francisco, 2018
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
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
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
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
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
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
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
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
Intermolecular electrostatic energies using density fitting
GA Cisneros, JP Piquemal, TA Darden
The Journal of chemical physics 123 (4), 2005
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
Le système ne peut pas réaliser cette opération maintenant. Veuillez réessayer plus tard.
Articles 1–20