Alternative Pathway for the Reaction Catalyzed by DNA Dealkylase AlkB from Ab Initio QM/MM Calculations

Por Fang, Dong, Cisneros, G. Andrés
Publicado no J Chem Theory Comput (2014)

Computational investigation of O(2) diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O(2) transport

Por Torabifard, Hedieh, Cisneros, G. Andrés
Publicado no Chem Sci (2017)

Insights into conformational changes in AlkD bound to DNA with a yatakemycin adduct from computational simulations

Por Silvestrov, Pavel, Cisneros, G. Andrés
Publicado no Theor Chem Acc (2018)

Insight into wild-type and T1372E TET2-mediated 5hmC oxidation using ab initio QM/MM calculations

Por Torabifard, Hedieh, Cisneros, G. Andrés
Publicado no Chem Sci (2018)

Computational Analysis of Ammonia Transfer Along Two Intramolecular Tunnels in Staphylococcus aureus Glutamine-Dependent Amidotransferase (GatCAB)

Por Dewage, Sajeewa Walimuni, Cisneros, G. Andrés
Publicado no J Phys Chem B (2015)

Computational Simulations of DNA Polymerases: Detailed Insights on Structure/Function/Mechanism from Native Proteins to Cancer Variants

Por Walker, Alice R., Cisneros, G. Andrés
Publicado no Chem Res Toxicol (2017)

Conformational Analysis of Clostridium difficile Toxin B and Its Implications for Substrate Recognition

Por Swett, Rebecca, Cisneros, G. Andrés, Feig, Andrew L.
Publicado em 2012

A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations

Por Fang, Dong, Duke, Robert E., Cisneros, G. Andrés
Publicado no J Chem Phys (2015)

Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

Por Cisneros, G. Andrés, Piquemal, Jean-Philip, Darden, Thomas A.
Publicado em 2006

Quantum Mechanics/Molecular Mechanics Electrostatic Embedding with Continuous and Discrete Functions

Por Cisneros, G. Andrés, Piquemal, Jean-Philip, Darden, Thomas A.
Publicado em 2006

Intermolecular electrostatic energies using density fitting

Por Cisneros, G. Andrés, Piquemal, Jean-Philip, Darden, Thomas A.
Publicado em 2005

Disruption of Intrinsic Motions as a Mechanism for Enzyme Inhibition

Por Swett, Rebecca J., Cisneros, G. Andrés, Feig, Andrew L.
Publicado em 2013

Classical Electrostatics for Biomolecular Simulations

Por Cisneros, G. Andrés, Karttunen, Mikko, Ren, Pengyu, Sagui, Celeste
Publicado em 2013

Correction to Classical Electrostatics for Biomolecular Simulations

Por Sagui, Celeste, Cisneros, G. Andres, Ren, Pengyu, Karttunen, Mikko
Publicado em 2014

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

Por Kratz, Eric G., Duke, Robert E., Cisneros, G. Andrés
Publicado no Theor Chem Acc (2016)

LICHEM 1.1: Recent Improvements and New Capabilities

Por Gökcan, Hatice, Vázquez-Montelongo, Erik Antonio, Cisneros, G. Andrés
Publicado no J Chem Theory Comput (2019)

DNArCdb: A Database of Cancer Biomarkers in DNA Repair Genes that Includes Variants Related to Multiple Cancer Phenotypes

Por Silvestrov, Pavel, Maier, Sarah J., Fang, Michelle, Cisneros, G Andrés
Publicado no DNA Repair (Amst) (2018)

Numerical Fitting of Molecular Properties to Hermite Gaussians

Por Cisneros, G. Andrés, Elking, Dennis, Piquemal, Jean-Philip, Darden, Thomas A.
Publicado em 2007

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand–Macromolecule Complexes. A Bottom-Up Strategy

Por Gresh*, Nohad, Cisneros, G. Andrés, Darden, Thomas A., Piquemal*, Jean-Philip
Publicado em 2007

Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF(4)]

Por Vázquez-Montelongo, Erik Antonio, Vázquez-Cervantes, José Enrique, Cisneros, G. Andrés
Publicado no Molecules (2018)