Articles by G. Andrés Cisneros | Synthical

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Articles by G. Andrés Cisneros | Synthical

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G. Andrés Cisneros

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32

Comparing Force Field Treatments in QM/MM Studies of the SARS-CoV-2 RNA-Dependent RNA Polymerase (RdRp) Mechanism

3 September 2025 by Maite Roca and others

Theoretical and Computational Chemistry, Catalysis

Improvement of the Density Fitting Approach for the Gaussian Electrostatic Model via the use of the Discrete Picard Condition in Tychonov Regularization

15 July 2025 by Arkanil Roy and G. Andrés Cisneros at

University of Texas at Dallas

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Comparison of Magnesium and Manganese Ions on the Structural and Catalytic Properties of Human DNA Polymerase Gamma

24 March 2025 by Arkanil Roy and G. Andrés Cisneros at

University of Texas at Dallas

Theoretical and Computational Chemistry, Catalysis

Comparison of Magnesium and Manganese Ions on the Structural and Catalytic Properties of Human DNA Polymerase Gamma

13 March 2025 by Arkanil Roy and G. Andrés Cisneros at

University of Texas at Dallas

Theoretical and Computational Chemistry, Catalysis

Computational Studies on the Functional and Structural Impact of Pathogenic Mutations in Enzymes

12 November 2024 by Upeksha Dissanayake and others at

University of Texas at Dallas

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in Gas-Phase and in Aqueous Solution with an Implicit Solvent Model

1 October 2024 by Anne Justine Etindele and others at

Augusta University

Chemical Physics

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

5 April 2024 by Shubham Chatterjee and others

Theoretical and Computational Chemistry, Physical Chemistry

Effects of the Y432S Cancer-Associated Variant on the Reaction Mechanism of Human DNA Polymerase κ

28 February 2024 by Yazdan Maghsoud and others at

University of Texas at Dallas

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4 and Tinker-HP

30 January 2024 by Jorge Nochebuena and others at

University of Texas at Dallas

Physical Chemistry, Quantum Mechanics

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

29 January 2024 by Shubham Chatterjee and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

24 January 2024 by Shubham Chatterjee and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Relative Cooperativity in Neutral and Charged Molecular Clusters Using QM/MM Calculations

31 October 2023 by Jorge Nochebuena and others

Theoretical and Computational Chemistry, Physical Chemistry

Investigation of the Stability of D5SIC-DNAM-Incorporated DNA duplex in Taq Polymerase Binary system: A Systematic Classical MD Approach

26 October 2023 by Tanay Debnath and G. Andrés Cisneros at

University of Texas at Dallas

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Investigation of the Stability of D5SIC-DNAM-Incorporated DNA duplex in Taq Polymerase Binary system: A Systematic Classical MD Approach

25 October 2023 by Tanay Debnath and G. Andrés Cisneros at

University of Texas at Dallas

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Investigation of Dynamical flexibility of D5SIC-DNAM inside DNA duplex in Aqueous Solution: A Systematic Classical MD Approach

25 October 2023 by Tanay Debnath and G. Andrés Cisneros at

University of Texas at Dallas

Theoretical and Computational Chemistry

Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-Polarizable Force Fields

12 July 2023 by Jorge Nochebuena and others

Theoretical and Computational Chemistry, Physical Chemistry

Leveraging QM/MM and Molecular Dynamics Simulations to Decipher the Reaction Mechanism of the Cas9 HNH Domain to Investigate off-Target Effects

26 June 2023 by Yazdan Maghsoud and others at

University of Texas at Dallas

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Regioselective Direct C−H Bond (Hetero)arylation of Thiazoles Enabled by a Novel Iminopyridine-Based α‐Diimine Nickel(II) Complex Evaluated by DFT Studies.

22 May 2023 by Phillip Damien E. Arche and others at

University of Texas at Dallas

Catalysis, Organometallic Chemistry

Development of Imidazolium-Based Parameters for AMOEBA–IL

16 May 2023 by Jose Enrique Vazquez Cervantes and G. Andrés Cisneros

Computational Chemistry and Modeling, Theory

Computational Insights into the Inhibition Mechanism of Xanthine Oxidoreductase by Oxipurinol

17 April 2023 by Yazdan Maghsoud and others at

University of Texas at Dallas

Catalysis, Computational Chemistry and Modeling

Leveraging QM/MM and Molecular Dynamics Simulations to Decipher the Reaction Mechanism of the Cas9 HNH Domain to Investigate off-Target Effects

17 January 2023 by Yazdan Maghsoud and others at

University of Texas at Dallas

Catalysis, Computational Chemistry and Modeling

1,3-diketone analogs as selective lysyl hydroxylase 2 (LH2) antagonists

1 December 2022 by Juhoon Lee and others

Biological and Medicinal Chemistry, Chemical Biology

Computational Characterization of the Inhibition Mechanism of Xanthine Oxidoreductase by Topiroxostat

21 November 2022 by Yazdan Maghsoud and others at

University of Texas at Dallas

Computational Chemistry and Modeling, Theoretical and Computational Chemistry

Computational Investigation of a Series of Small Molecules as Lead Compounds for Lysyl hydroxylase-2 (LH2) Inhibition

1 September 2022 by Yazdan Maghsoud and others at

University of Texas at Dallas

Quantum Computing, Computational Chemistry and Modeling

Polarizable MD and QM/MM Investigation of Acrylamide-based Leads to Target the Main Protease of SARS-CoV-2

18 April 2022 by Jorge Nochebuena and G. Andrés Cisneros at

University of Texas at Dallas

Computational Chemistry and Modeling, Theoretical and Computational Chemistry

Impact of Remdesivir Incorporation Along the Primer Strand on SARS-CoV-2 RNA-dependent RNA polymerase

29 March 2022 by Sehr Naseem-Khan and others

Theoretical and Computational Chemistry

Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: I. Enabling Condensed Phase Molecular Dynamics Simulations

6 January 2022 by Sehr Naseem-Khan and others

Chemical Physics

Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term

23 September 2021 by Sehr Naseem-Khan and others

Theoretical and Computational Chemistry

Computational Investigations of Selected Enzymes From Two Iron and α-ketoglutarate-Dependent Families

24 August 2021 by Madison Berger and others

Biological Physics

Structural and Electronic Analysis of the Octarepeat Region of Prion Protein with Four Cu(II) by Polarizable MD and QM/MM Simulations

25 June 2021 by Jorge Nochebuena and others

Theory, Theoretical and Computational Chemistry

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Topics

Computational Chemistry and Modeling Theoretical and Computational Chemistry Catalysis Theory Physical Chemistry Biological and Medicinal Chemistry Quantum Mechanics Biocatalysis Biochemistry Bioinformatics and Computational Biology Chemical Physics Statistical Mechanics Biophysical Chemistry Biophysics Organometallic Chemistry