Publications by authors named "Andres Cisneros"

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Comparing Force Field Treatments in QM/MM Studies of the SARS-CoV-2 RNA-Dependent RNA Polymerase (RdRp) Mechanism.
Maite Roca, Yazdan Maghsoud, G Andrés Cisneros, Katarzyna Świderek, Vicent Moliner

J Chem Theory Comput· December 2025

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Chaperone-mediated autophagy sustains muscle stem cell regenerative functions but declines with age.
Ignacio Ramírez-Pardo, Silvia Campanario, Bhakti Chavda, Olaya Santiago-Fernández, Marta Flández, Andrés Cisneros

Nat Metab· December 2025

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Improvement of the density fitting approach for the Gaussian electrostatic model via the use of the discrete Picard condition in Tychonov regularization.
Arkanil Roy, G Andrés Cisneros

J Chem Phys· November 2025

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Comparison of Magnesium and Manganese Ions on the Structural and Catalytic Properties of Human DNA Polymerase Gamma.
Arkanil Roy, G Andrés Cisneros

J Chem Theory Comput· September 2025

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A steric gate prevents mutagenic dATP incorporation opposite 8-oxo-deoxyguanosine in mitochondrial DNA polymerases.
Noe Baruch-Torres, Carlos H Trasviña-Arenas, Alexandru Ionut Gilea, Upeksha C Dissanayake, Missael Molina-Jiménez, G Andrés Cisneros

FEBS J· July 2025

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Long-Range Destabilizing Effects of Mutations at the β Clamp Dimer Interface.
Melissa L Liriano, Madison B Berger, Kenny Nguyen, Dmitry M Korzhnev, G Andrés Cisneros

Biochemistry· July 2025

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Effects of a cancer-associated mutation and multiple serine phosphorylation on poly(ADP-ribose) polymerase 2.
Bridget Hughes, Shubham Chatterjee, Mozhdeh Ghafari, G Andrés Cisneros

Biophys J· July 2025

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Photobiocatalytic Enantioselective Benzylic C(sp)-H Acylation Enabled by Thiamine-Dependent Enzymes via Intermolecular Hydrogen Atom Transfer.
Yen-Chu Lu, Ronald D Adukure, Satyajit Roy, Derek L Chien, Matthew J McGill, G Andrés Cisneros

J Am Chem Soc· May 2025

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Effects of a Cancer-Associated Mutation and Multiple Serine Phosphorylation on Poly(ADP-Ribose) Polymerase 2.
Bridget Hughes, Shubham Chatterjee, Mozhdeh Ghafari, G Andrés Cisneros

bioRxiv· May 2025

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Computational studies on the functional and structural impact of pathogenic mutations in enzymes.
Upeksha C Dissanayake, Arkanil Roy, Yazdan Maghsoud, Sarthi Polara, Tanay Debnath, G Andrés Cisneros

Protein Sci· April 2025

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The need to implement FAIR principles in biomolecular simulations.
Rommie E Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, G Andres Cisneros

Nat Methods· April 2025

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Structure of human MUTYH and functional profiling of cancer-associated variants reveal an allosteric network between its [4Fe-4S] cluster cofactor and active site required for DNA repair.
Carlos H Trasviña-Arenas, Upeksha C Dissanayake, Nikole Tamayo, Mohammad Hashemian, Wen-Jen Lin, G Andrés Cisneros

Nat Commun· April 2025

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Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in the Gas Phase and in Aqueous Solution with an Implicit Solvent Model.
Anne Justine Etindele, Abraham Ponra, Mark E Casida, G Andrés Cisneros, Jorge Nochebuena

J Phys Chem A· March 2025

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Impact of a Cancer-Associated Mutation on Poly(ADP-ribose) Polymerase1 Inhibition.
Neel Shanmugam, Shubham Chatterjee, G Andrés Cisneros

J Phys Chem B· February 2025

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Molecular Basis for Short-Chain Thioester Hydrolysis by Acyl Hydrolases in -Acyltransferase Polyketide Synthases.
Christopher D Fage, Munro Passmore, Ben P Tatman, Helen G Smith, Xinyun Jian, G Andrés Cisneros

JACS Au· January 2025

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Muscle aging and sarcopenia: The pathology, etiology, and most promising therapeutic targets.
Mercedes Grima-Terrén, Silvia Campanario, Ignacio Ramírez-Pardo, Andrés Cisneros, Xiaotong Hong

Mol Aspects Med· December 2024

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Impact of a Cancer-Associated Mutation on Poly(ADP-ribose) Polymerase1 Inhibition.
Neel Shanmugam, Shubham Chatterjee, G Andrés Cisneros

bioRxiv· November 2024

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Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity.
Shubham Chatterjee, Jorge Nochebuena, G Andrés Cisneros

J Am Chem Soc· May 2024

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Effects of the Y432S Cancer-Associated Variant on the Reaction Mechanism of Human DNA Polymerase κ.
Yazdan Maghsoud, Arkanil Roy, Emmett M Leddin, G Andrés Cisneros

J Chem Inf Model· May 2024

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Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP.
Jorge Nochebuena, Andrew C Simmonett, G Andrés Cisneros

J Chem Phys· May 2024

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An interaction network in the polymerase active site is a prerequisite for Watson-Crick base pairing in Pol γ.
Joon Park, Geoffrey K Herrmann, Arkanil Roy, Christie K Shumate, G Andrés Cisneros

Sci Adv· May 2024

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Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations.
Jorge Nochebuena, Shubin Liu, G Andrés Cisneros

J Chem Phys· April 2024

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Rapid, high-capacity adsorption of iodine from aqueous environments with amide functionalized covalent organic frameworks.
Niyati Arora, Tanay Debnath, Milinda C Senarathna, Rebecca M Johnson, Isabella G Roske, G Andrés Cisneros

Chem Sci· March 2024

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Investigation of the stability of D5SIC-DNAM-incorporated DNA duplex in polymerase binary system: a systematic classical MD approach.
Tanay Debnath, G Andrés Cisneros

Phys Chem Chem Phys· February 2024

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Investigation of dynamical flexibility of D5SIC-DNAM inside DNA duplex in aqueous solution: a systematic classical MD approach.
Tanay Debnath, G Andrés Cisneros

Phys Chem Chem Phys· February 2024

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