G. Andrés Cisneros

Biochemistry, Genetics and Molecular BiologyPhysics and Astronomy

Pilot corpus only

This score is computed over theSindex pilot corpus and does not cover the full scientific literature. Scores are relative to papers we have ingested — papers, authors, and institutions outside the pilot are not represented. Methodology.

Top 100%percentile

0Author DataRank

Indexed papers

0in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Papers

Driven by 58 papers. Top paper: “Single-nucleotide polymorphism of the DNA cytosine deaminase APOBEC3H haplotype I leads to enzyme destabilization and correlates with lung cancer”.

Single-nucleotide polymorphism of the DNA cytosine deaminase APOBEC3H haplotype I leads to enzyme destabilization and correlates with lung cancer

NAR Cancer(2020)10.1093/narcan/zcaa023

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22 citations

Lai Hong Wong, Ben Flath, Linda Chelico, G. Andrés Cisneros, Mark A. Hix

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

ChemRxiv(2020)10.26434/chemrxiv.11916615.v2

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1 citations

G. Andrés Cisneros, Mark A. Hix

A Many-Body, Fully Polarizable Approach to QM/MM Simulations

ChemRxiv(2020)10.26434/chemrxiv.12931670.v2

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0 citations

Filippo Lipparini, G. Andrés Cisneros, Francesco Paesani, Eleftherios Lambros

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

ChemRxiv(2020)10.26434/chemrxiv.11916615.v1

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0 citations

G. Andrés Cisneros, Mark A. Hix

Gaussian Multipole Model (GMM)

Figshare(2020)10.17615/wfvs-gb06

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0 citations

Thomas A. Darden, G. Andrés Cisneros, Lee G. Pedersen, Dennis M. Elking, Jean‐Philip Piquemal

Catalytic mechanism of human DNA polymerase λ with Mg2+ and Mn2+ from ab initio quantum mechanical/molecular mechanical studies

UNC Libraries(2020)10.17615/fabw-yq04

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0 citations

Miguel García–Díaz, Thomas A. Kunkel, L. Perera, Lee G. Pedersen, Katarzyna Bębenek +1 more

Computational investigations of selected enzymes from two iron and α-ketoglutarate-dependent families

Physical Chemistry Chemical Physics(2021)10.1039/d1cp03800a

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19 citations

Alice R. Walker, Erik Antonio Vázquez-Montelongo, G. Andrés Cisneros, Madison B. Berger

Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term

The Journal of Chemical Physics(2021)10.1063/5.0072380

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9 citations

Jean‐Philip Piquemal, G. Andrés Cisneros, Sehr Naseem‐Khan

Structural and electronic analysis of the octarepeat region of prion protein with four Cu 2+ by polarizable MD and QM/MM simulations

Physical Chemistry Chemical Physics(2021)10.1039/d1cp03187b

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4 citations

Liliana Quintanar, Alberto Vela, G. Andrés Cisneros, Jorge Nochebuena

Divergence in Dimerization and Activity of Primate APOBEC3C

Journal of Molecular Biology(2021)10.1016/j.jmb.2021.167306

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4 citations

Mark A. Hix, Sana Suhail, Ben Flath, Brock Boysan, D. R. Williams +6 more

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

(2021)10.33774/chemrxiv-2021-4d07d

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3 citations

Jean‐Philip Piquemal, G. Andrés Cisneros, Sehr Naseem‐Khan

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

ChemRxiv(2021)10.26434/chemrxiv-2021-4d07d

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2 citations

Jean‐Philip Piquemal, G. Andrés Cisneros, Sehr Naseem‐Khan

Combining Evolutionary Conservation and Quantum Topological Analyses to Determine QM Subsystems for Biomolecular QM/MM Simulations

ChemRxiv(2021)10.26434/chemrxiv.14343137.v2

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1 citations

Emmett M. Leddin, G. Andrés Cisneros, Mark A. Hix

Combining Evolutionary Conservation and Quantum Topological Analyses to Determine QM Subsystems for Biomolecular QM/MM Simulations

ChemRxiv(2021)10.26434/chemrxiv.14343137

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0 citations

Emmett M. Leddin, G. Andrés Cisneros, Mark A. Hix

Combining Evolutionary Conservation and Quantum Topological Analyses to Determine QM Subsystems for Biomolecular QM/MM Simulations

ChemRxiv(2021)10.26434/chemrxiv.14343137.v1

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0 citations

Emmett M. Leddin, G. Andrés Cisneros, Mark A. Hix

The Impact of Inflammation-Induced Tumor Plasticity during Myeloid Transformation

Cancer Discovery(2022)10.1158/2159-8290.cd-21-1146

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95 citations

Geraldine Cayanan, Sanam Loghavi, Igor Dolgalev, Emmett M. Leddin, Christian E. Loo +19 more

Impact of Remdesivir Incorporation along the Primer Strand on SARS-CoV-2 RNA-Dependent RNA Polymerase

Journal of Chemical Information and Modeling(2022)10.1021/acs.jcim.2c00201

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17 citations

Madison B. Berger, Emmett M. Leddin, Yazdan Maghsoud, G. Andrés Cisneros, Sehr Naseem‐Khan

Computational compensatory mutation discovery approach: Predicting a PARP1 variant rescue mutation

Biophysical Journal(2022)10.1016/j.bpj.2022.05.036

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8 citations

Xianli Jiang, Emmett M. Leddin, Faruck Morcos, G. Andrés Cisneros, Krithika Ravishankar

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

ChemRxiv(2022)10.26434/chemrxiv-2022-4s2c7-v2

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5 citations

Madison B. Berger, Emmett M. Leddin, Yazdan Maghsoud, G. Andrés Cisneros, Sehr Naseem‐Khan

Computational Characterization of the Inhibition Mechanism of Xanthine Oxidoreductase by Topiroxostat

ChemRxiv(2022)10.26434/chemrxiv-2022-b3k94

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2 citations

Chao Dong, G. Andrés Cisneros, Yazdan Maghsoud

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

ChemRxiv(2022)10.26434/chemrxiv-2022-t2c5c

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2 citations

Hou‐Fu Guo, Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Zhifeng Jing, Shike Wang +7 more

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

ChemRxiv(2022)10.26434/chemrxiv-2022-gzk0r

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1 citations

G. Andrés Cisneros, Jorge Nochebuena

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

ChemRxiv(2022)10.26434/chemrxiv-2022-dszd3

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1 citations

Erik Antonio Vázquez-Montelongo, Xudong Yang, Chengwen Liu, Zhifeng Jing, Juhoon Lee +9 more

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

ChemRxiv(2022)10.26434/chemrxiv-2022-4s2c7

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0DataRank · unranked

0 citations

Madison B. Berger, Emmett M. Leddin, Yazdan Maghsoud, G. Andrés Cisneros, Sehr Naseem‐Khan

AmberTools

Journal of Chemical Information and Modeling(2023)10.1021/acs.jcim.3c01153

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1916 citations

Hasan Metin Aktulga, Kellon Belfon, David S. Cerutti, G. Andrés Cisneros, Vinícius Wilian D. Cruzeiro +42 more

Computational Characterization of the Inhibition Mechanism of Xanthine Oxidoreductase by Topiroxostat

ACS Catalysis(2023)10.1021/acscatal.3c01245

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30 citations

Chao Dong, G. Andrés Cisneros, Yazdan Maghsoud

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

Journal of Chemical Information and Modeling(2023)10.1021/acs.jcim.2c01448

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14 citations

Erik Antonio Vázquez-Montelongo, Xudong Yang, Chengwen Liu, Zhifeng Jing, Juhoon Lee +9 more

Investigation of the Inhibition Mechanism of Xanthine Oxidoreductase by Oxipurinol: A Computational Study

Journal of Chemical Information and Modeling(2023)10.1021/acs.jcim.3c00624

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14 citations

Chao Dong, G. Andrés Cisneros, Yazdan Maghsoud

Distal Mutations in the β-Clamp of DNA Polymerase III* Disrupt DNA Orientation and Affect Exonuclease Activity

Journal of the American Chemical Society(2023)10.1021/jacs.2c11713

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10 citations

G. Andrés Cisneros, Madison B. Berger

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

Journal of Chemical Theory and Computation(2023)10.1021/acs.jctc.3c00762

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9 citations

Jean‐Philip Piquemal, Shubin Liu, G. Andrés Cisneros, Jorge Nochebuena

Unleashing the Potential of 1,3-Diketone Analogues as Selective LH2 Inhibitors

ACS Medicinal Chemistry Letters(2023)10.1021/acsmedchemlett.3c00305

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8 citations

Hou‐Fu Guo, Shike Wang, Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Zhifeng Jing +7 more

Revealing Drivers for Carboxy-S-adenosyl-l-methionine Use by Neomorphic Variants of a DNA Methyltransferase

ACS Chemical Biology(2023)10.1021/acschembio.3c00184

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5 citations

Mark A. Hix, Tong Wang, G. Andrés Cisneros, Rahul M. Kohli, Christian E. Loo

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

ChemRxiv(2023)10.26434/chemrxiv-2023-gj9t8-v2

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9 citations

Vindi M. Jayasinghe‐Arachchige, Pratibha Kumari, G. Andrés Cisneros, Jin Liu, Yazdan Maghsoud

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

ChemRxiv(2023)10.26434/chemrxiv-2023-cjjs6

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2 citations

Jean‐Philip Piquemal, Shubin Liu, G. Andrés Cisneros, Jorge Nochebuena

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

ChemRxiv(2023)10.26434/chemrxiv-2023-gj9t8

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1 citations

Vindi M. Jayasinghe‐Arachchige, Pratibha Kumari, G. Andrés Cisneros, Jin Liu, Yazdan Maghsoud

Computational Insights into the Inhibition Mechanism of Xanthine Oxidoreductase by Oxipurinol

ChemRxiv(2023)10.26434/chemrxiv-2023-bbq0j

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1 citations

Chao Dong, G. Andrés Cisneros, Yazdan Maghsoud

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

ChemRxiv(2023)10.26434/chemrxiv-2023-k2wpt

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1 citations

Shubin Liu, G. Andrés Cisneros, Jorge Nochebuena

Computational Insights into the Inhibition Mechanism of Xanthine Oxidoreductase by Oxipurinol

ChemRxiv(2023)10.26434/chemrxiv-2023-bbq0j-v2

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0 citations

Chao Dong, G. Andrés Cisneros, Yazdan Maghsoud

Rapid, high-capacity adsorption of iodine from aqueous environments with amide functionalized covalent organic frameworks

Chemical Science(2024)10.1039/d3sc06004g

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38 citations

Tanay Debnath, Milinda C. Senarathna, Rebecca M. Johnson, Isabella G. Roske, G. Andrés Cisneros +2 more

Molecular Basis for Short-Chain Thioester Hydrolysis by Acyl Hydrolases in trans-Acyltransferase Polyketide Synthases

JACS Au(2024)10.1021/jacsau.4c00837

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8 citations

Munro Passmore, Ben P. Tatman, Helen G. Smith, Xinyun Jian, Upeksha C. Dissanayake +6 more

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

Journal of Chemical Information and Modeling(2024)10.1021/acs.jcim.4c00339

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5 citations

A. K. Roy, Emmett M. Leddin, G. Andrés Cisneros, Yazdan Maghsoud

Investigation of dynamical flexibility of D5SIC-DNAM inside DNA duplex in aqueous solution: a systematic classical MD approach

Physical Chemistry Chemical Physics(2024)10.1039/d3cp05572h

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3 citations

G. Andrés Cisneros, Tanay Debnath

Investigation of the stability of D5SIC-DNAM-incorporated DNA duplex in Taq polymerase binary system: a systematic classical MD approach

Physical Chemistry Chemical Physics(2024)10.1039/d3cp05571j

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2 citations

G. Andrés Cisneros, Tanay Debnath

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

The Journal of Chemical Physics(2024)10.1063/5.0200722

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2 citations

Andrew C. Simmonett, G. Andrés Cisneros, Jorge Nochebuena

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

bioRxiv (Cold Spring Harbor Laboratory)(2024)10.1101/2024.10.25.620305

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6 citations

Upeksha C. Dissanayake, Nikole Tamayo, Mohammad Hashemian, Wen-Jen Lin, Merve Demir +6 more

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

ChemRxiv(2024)10.26434/chemrxiv-2024-ksg1l

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1 citations

A. K. Roy, Emmett M. Leddin, G. Andrés Cisneros, Yazdan Maghsoud

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

ChemRxiv(2024)10.26434/chemrxiv-2024-8k45x

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0 citations

Andrew C. Simmonett, G. Andrés Cisneros, Jorge Nochebuena

Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations

The Journal of Chemical Physics(2024)10.1063/5.0203020

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0 citations

Shubin Liu, G. Andrés Cisneros, Jorge Nochebuena

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

arXiv (Cornell University)(2024)10.48550/arxiv.2410.00413

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0 citations

Abraham Ponra, Mark E. Casida, G. Andrés Cisneros, Jorge Nochebuena, Anne Justine Etindele

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

Nature Communications(2025)10.1038/s41467-025-58361-w

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17 citations

Upeksha C. Dissanayake, Nikole Tamayo, Mohammad Hashemian, Wen-Jen Lin, Merve Demir +6 more

Effects of a cancer-associated mutation and multiple serine phosphorylation on poly(ADP-ribose) polymerase 2

Biophysical Journal(2025)10.1016/j.bpj.2025.07.025

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16 citations

Shubham Chatterjee, Mozhdeh Ghafari, G. Andrés Cisneros, Bridget T. Hughes

Computational studies on the functional and structural impact of pathogenic mutations in enzymes

Protein Science(2025)10.1002/pro.70081

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7 citations

Arkanil Roy, Yazdan Maghsoud, Sarthi Polara, Tanay Debnath, G. Andrés Cisneros +1 more

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

Journal of Chemical Theory and Computation(2025)10.1021/acs.jctc.5c01399

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4 citations

Yazdan Maghsoud, G. Andrés Cisneros, Katarzyna Świderek, Vicent Moliner, Maite Roca

Effects of a Cancer-Associated Mutation and Multiple Serine Phosphorylation on Poly(ADP-Ribose) Polymerase 2

bioRxiv (Cold Spring Harbor Laboratory)(2025)10.1101/2025.04.29.651341

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1 citations

G. Andrés Cisneros, Shubham Chatterjee, Bridget T. Hughes, Mozhdeh Ghafari

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

ChemRxiv(2025)10.26434/chemrxiv-2025-ctrrj

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0 citations

G. Andrés Cisneros, A. K. Roy

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

ChemRxiv(2025)10.26434/chemrxiv-2025-bcbpz

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0 citations

Yazdan Maghsoud, G. Andrés Cisneros, Katarzyna Świderek, Vicent Moliner, Maite Roca

Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations

UNC Libraries(2025)10.17615/x2kv-6d56

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0 citations

Shubin Liu, Jorge Nochebuena, G. Andrés Cisneros

Extending QM/GEM Capabilities: Geometry Optimization and Multipoles Applied to Molecular Cooperativity Studies.

ChemRxiv(2025)10.26434/chemrxiv-2025-mgngb

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0 citations

Jorge Nochebuena, G. Andrés Cisneros, Jessica Arcudia