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

Yazar: Fang, Dong, Cisneros, G. Andrés
Yayımlandı 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

Yazar: Torabifard, Hedieh, Cisneros, G. Andrés
Yayımlandı Chem Sci (2017)

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

Yazar: Silvestrov, Pavel, Cisneros, G. Andrés
Yayımlandı Theor Chem Acc (2018)

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

Yazar: Torabifard, Hedieh, Cisneros, G. Andrés
Yayımlandı Chem Sci (2018)

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

Yazar: Dewage, Sajeewa Walimuni, Cisneros, G. Andrés
Yayımlandı J Phys Chem B (2015)

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

Yazar: Walker, Alice R., Cisneros, G. Andrés
Yayımlandı Chem Res Toxicol (2017)

Ewald-based methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*

Yazar: Duke, Robert E., Cisneros, G. Andrés
Yayımlandı J Mol Model (2019)

Comparison of DNA and RNA substrate effects on TET2 structure

Yazar: Leddin, Emmett M., Cisneros, G. Andrés
Yayımlandı Adv Protein Chem Struct Biol (2019)

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

Yazar: Hix, Mark A., Cisneros, G. Andŕes
Yayımlandı J Phys Chem B (2020)

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

Yazar: Swett, Rebecca, Cisneros, G. Andrés, Feig, Andrew L.
Baskı/Yayın Bilgisi 2012

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

Yazar: Fang, Dong, Duke, Robert E., Cisneros, G. Andrés
Yayımlandı J Chem Phys (2015)

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

Yazar: Cisneros, G. Andrés, Piquemal, Jean-Philip, Darden, Thomas A.
Baskı/Yayın Bilgisi 2006

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

Yazar: Cisneros, G. Andrés, Piquemal, Jean-Philip, Darden, Thomas A.
Baskı/Yayın Bilgisi 2006

Intermolecular electrostatic energies using density fitting

Yazar: Cisneros, G. Andrés, Piquemal, Jean-Philip, Darden, Thomas A.
Baskı/Yayın Bilgisi 2005

Disruption of Intrinsic Motions as a Mechanism for Enzyme Inhibition

Yazar: Swett, Rebecca J., Cisneros, G. Andrés, Feig, Andrew L.
Baskı/Yayın Bilgisi 2013

Classical Electrostatics for Biomolecular Simulations

Yazar: Cisneros, G. Andrés, Karttunen, Mikko, Ren, Pengyu, Sagui, Celeste
Baskı/Yayın Bilgisi 2013

Correction to Classical Electrostatics for Biomolecular Simulations

Yazar: Sagui, Celeste, Cisneros, G. Andres, Ren, Pengyu, Karttunen, Mikko
Baskı/Yayın Bilgisi 2014

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

Yazar: Kratz, Eric G., Duke, Robert E., Cisneros, G. Andrés
Yayımlandı Theor Chem Acc (2016)

LICHEM 1.1: Recent Improvements and New Capabilities

Yazar: Gökcan, Hatice, Vázquez-Montelongo, Erik Antonio, Cisneros, G. Andrés
Yayımlandı J Chem Theory Comput (2019)

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

Yazar: Silvestrov, Pavel, Maier, Sarah J., Fang, Michelle, Cisneros, G Andrés
Yayımlandı DNA Repair (Amst) (2018)