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Gerardo Andrés Cisneros (G Andrés Cisneros, Gérardo A Cisneros, G Andrés Cisneros)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2016-2023
Publications (10 Years): 45

Top Venues

Journal of chemical information and modeling

Journal of chemical theory and computation

Journal of the American Chemical Society

Chemical science

University of North Texas

Duke University (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of North Texas

United States

Professor :: Chemistry

Education History

Duke University Aug 1o 1999 - Jun 1o 2004

United States

PHD :: Chemistry

Publications

Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Xudong Yang, Chengwen Liu, Zhifeng F Jing, Juhoon Lee, Matthew Harger, Ally K Smith, Miguel Espinoza, Hou-Fu Guo, Jonathan M Kurie, Kevin N Dalby, Pengyu Ren, Gerardo Andrés Cisneros
Computational Investigation of a Series of Small Molecules as Potential Compounds for Lysyl Hydroxylase-2 (LH2) Inhibition. Journal of chemical information and modeling 63 (3) (2023)
Madison B Berger, Gerardo Andrés Cisneros
Distal Mutations in the β-Clamp of DNA Polymerase III* Disrupt DNA Orientation and Affect Exonuclease Activity. Journal of the American Chemical Society 145 (6) (2023)
Yazdan Maghsoud, Chao Dong, Gerardo Andrés Cisneros
Investigation of the Inhibition Mechanism of Xanthine Oxidoreductase by Oxipurinol: A Computational Study. Journal of chemical information and modeling (2023)
Madison B Berger, Gerardo Andrés Cisneros
Distal Mutations in the β-Clamp of DNA Polymerase III* Disrupt DNA Orientation and Affect Exonuclease Activity. Journal of the American Chemical Society (2023)
Madison B Berger, Gerardo Andrés Cisneros
Distal Mutations in the β-Clamp of DNA Polymerase III* Disrupt DNA Orientation and Affect Exonuclease Activity. Journal of the American Chemical Society 145 (6) (2023)
Christopher D Fage, Munro Passmore, Ben P Tatman, Helen G Smith, Xinyun Jian, Upeksha C Dissanayake, Gerardo Andrés Cisneros, Gregory L Challis, Józef R Lewandowski, Matthew Jenner
Molecular basis for short-chain thioester hydrolysis by acyl hydrolase domains in trans -acyltransferase polyketide synthases. bioRxiv : the preprint server for biology (2023)
Juhoon Lee, Hou-Fu Guo, Shike Wang, Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Zhifeng F Jing, Rae M Sammons, Eun Jeong Cho, Pengyu Ren, Gerardo Andrés Cisneros, Jonathan M Kurie, Kevin N Dalby
Unleashing the Potential of 1,3-Diketone Analogues as Selective LH2 Inhibitors. ACS medicinal chemistry letters 14 (10) (2023)
Yazdan Maghsoud, Chao Dong, Gerardo Andrés Cisneros
Computational Characterization of the Inhibition Mechanism of Xanthine Oxidoreductase by Topiroxostat. ACS catalysis 13 (9) (2023)
David A Case, Hasan Metin Aktulga, Kellon Belfon, David S Cerutti, Gerardo Andrés Cisneros, Vinícius Wilian D Cruzeiro, Negin Forouzesh, Timothy J Giese, Andreas W Götz, Holger Gohlke, Saeed Izadi, Koushik Kasavajhala, Mehmet C Kaymak, Edward King, Tom Kurtzman, Tai-Sung Lee, Pengfei Li, Jian Liu, Tyler Luchko, Ray Luo, Madushanka Manathunga, Matías R Machado, Hai Minh Nguyen, Kurt A O'Hearn, Alexey V Onufriev, Feng Pan, Sergio Pantano, Ruxi Qi, Ali Rahnamoun, Ali Risheh, Stephan Schott-Verdugo, Akhil Shajan, Jason Swails, Junmei Wang, Haixin Wei, Xiongwu Wu, Yongxian Wu, Shi Zhang, Shiji Zhao, Qiang Zhu, Thomas E Cheatham, Daniel R Roe, Adrian E Roitberg, Carlos L Simmerling, Darrin M York, Maria C Nagan, Kenneth M Merz
AmberTools. Journal of chemical information and modeling (2023)
José Enrique Vázquez-Cervantes, Gerardo Andrés Cisneros
Development of Imidazolium-Based Parameters for AMOEBA-IL. The journal of physical chemistry. B (2023)
Yazdan Maghsoud, Vindi M Jayasinghe-Arachchige, Pratibha Kumari, Gerardo Andrés Cisneros, Jin Liu
Leveraging QM/MM and Molecular Dynamics Simulations to Decipher the Reaction Mechanism of the Cas9 HNH Domain to Investigate Off-Target Effects. Journal of chemical information and modeling (2023)
Jorge Nochebuena, Jean-Philip Piquemal, Shubin Liu, Gerardo Andrés Cisneros
Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-polarizable Force Fields. Journal of chemical theory and computation (2023)
Madison B Berger, Gerardo Andrés Cisneros
Distal Mutations in the β-Clamp of DNA Polymerase III* Disrupt DNA Orientation and Affect Exonuclease Activity. Journal of the American Chemical Society 145 (6) (2023)
Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Xudong Yang, Chengwen Liu, Zhifeng F Jing, Juhoon Lee, Matthew Harger, Ally K Smith, Miguel Espinoza, Hou-Fu Guo, Jonathan M Kurie, Kevin N Dalby, Pengyu Ren, Gerardo Andrés Cisneros
Computational Investigation of a Series of Small Molecules as Potential Compounds for Lysyl Hydroxylase-2 (LH2) Inhibition. Journal of chemical information and modeling 63 (3) (2023)
Madison B Berger, Gerardo Andrés Cisneros
Distal Mutations in the β-Clamp of DNA Polymerase III* Disrupt DNA Orientation and Affect Exonuclease Activity. Journal of the American Chemical Society 145 (6) (2023)
Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Xudong Yang, Chengwen Liu, Zhifeng F Jing, Juhoon Lee, Matthew Harger, Ally K Smith, Miguel Espinoza, Hou-Fu Guo, Jonathan M Kurie, Kevin N Dalby, Pengyu Ren, Gerardo Andrés Cisneros
Computational Investigation of a Series of Small Molecules as Potential Compounds for Lysyl Hydroxylase-2 (LH2) Inhibition. Journal of chemical information and modeling 63 (3) (2023)
Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Xudong Yang, Chengwen Liu, Zhifeng F Jing, Juhoon Lee, Matthew Harger, Ally K Smith, Miguel Espinoza, Hou-Fu Guo, Jonathan M Kurie, Kevin N Dalby, Pengyu Ren, Gerardo Andrés Cisneros
Computational Investigation of a Series of Small Molecules as Potential Compounds for Lysyl Hydroxylase-2 (LH2) Inhibition. Journal of chemical information and modeling 63 (3) (2023)
Christian E Loo, Mark A Hix, Tong Wang, Gerardo Andrés Cisneros, Rahul M Kohli
Revealing Drivers for Carboxy- S -adenosyl-l-methionine Use by Neomorphic Variants of a DNA Methyltransferase. ACS chemical biology (2023)
Phillip Damien E Arche, Shubham Chatterjee, Md Muktadir Talukder, Justin T Miller, John Michael O Cue, Chinthaka M Udamulle Gedara, Richard L Lord, Michael C Biewer, Gerardo Andrés Cisneros, Mihaela C Stefan
Regioselective Direct C-H Bond Heteroarylation of Thiazoles Enabled by an Iminopyridine-Based α-Diimine Nickel(II) Complex Evaluated by DFT Studies. The Journal of organic chemistry (2023)
Anna H Yeaton, Geraldine Cayanan, Sanam Loghavi, Igor Dolgalev, Emmett M Leddin, Christian E Loo, Hedieh Torabifard, Deedra Nicolet, Jingjing Wang, Kate Corrigan, Varvara Paraskevopoulou, Daniel T Starczynowski, Eric Wang, Omar Abdel-Wahab, Aaron D Viny, Richard M Stone, John C Byrd, Olga A Guryanova, Rahul M Kohli, Gerardo Andrés Cisneros, Aristotelis Tsirigos, Ann-Kathrin Eisfeld, Iannis Aifantis, Maria Guillamot
The Impact of Inflammation-Induced Tumor Plasticity during Myeloid Transformation. Cancer discovery 12 (10) (2022)
Gustavo Mondragón-Solórzano, Jacinto Sandoval-Lira, Jorge Nochebuena, Gerardo Andrés Cisneros, Joaquín Barroso-Flores
Electronic Structure Effects Related to the Origin of the Remarkable Near-Infrared Absorption of Blastochloris viridis ' Light Harvesting 1-Reaction Center Complex. Journal of chemical theory and computation 18 (7) (2022)
Sehr Naseem-Khan, Louis Lagardère, Christophe Narth, Gerardo Andrés Cisneros, Pengyu Ren, Nohad Gresh, Jean-Philip Piquemal
Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations. Journal of chemical theory and computation 18 (6) (2022)
Arthur W H Li, Katerina Zabrady, Lewis J Bainbridge, Matej Zabrady, Sehr Naseem-Khan, Madison B Berger, Peter Kolesar, Gerardo Andrés Cisneros, Aidan J Doherty
Molecular basis for the initiation of DNA primer synthesis. Nature 605 (7911) (2022)
Sehr Naseem-Khan, Madison B Berger, Emmett M Leddin, Yazdan Maghsoud, Gerardo Andrés Cisneros
Impact of Remdesivir Incorporation along the Primer Strand on SARS-CoV-2 RNA-Dependent RNA Polymerase. Journal of chemical information and modeling 62 (10) (2022)
Jorge Nochebuena, Gerardo Andrés Cisneros
Polarizable MD and QM/MM investigation of acrylamide-based leads to target the main protease of SARS-CoV-2. The Journal of chemical physics 157 (18) (2022)
Mark A Hix, Emmett M Leddin, Gerardo Andrés Cisneros
Combining Evolutionary Conservation and Quantum Topological Analyses To Determine Quantum Mechanics Subsystems for Biomolecular Quantum Mechanics/Molecular Mechanics Simulations. Journal of chemical theory and computation 17 (7) (2021)
Jorge Nochebuena, Sehr Naseem-Khan, Gerardo Andrés Cisneros
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials. Wiley interdisciplinary reviews. Computational molecular science 11 (4) (2021)
Madison B Berger, Alice R Walker, Erik Antonio Vázquez-Montelongo, Gerardo Andrés Cisneros
Computational investigations of selected enzymes from two iron and α-ketoglutarate-dependent families. Physical chemistry chemical physics : PCCP 23 (39) (2021)
Jorge Nochebuena, Liliana Quintanar, Alberto Vela, Gerardo Andrés Cisneros
Structural and electronic analysis of the octarepeat region of prion protein with four Cu2+ by polarizable MD and QM/MM simulations. Physical chemistry chemical physics : PCCP 23 (38) (2021)
Eleftherios Lambros, Filippo Lipparini, Gerardo Andrés Cisneros, Francesco Paesani
A Many-Body, Fully Polarizable Approach to QM/MM Simulations. Journal of chemical theory and computation 16 (12) (2020)
Mark A Hix, Lai Wong, Ben Flath, Linda Chelico, Gerardo Andrés Cisneros
Single-nucleotide polymorphism of the DNA cytosine deaminase APOBEC3H haplotype I leads to enzyme destabilization and correlates with lung cancer. NAR cancer 2 (3) (2020)
Erik Antonio Vázquez-Montelongo, José Enrique Vázquez-Cervantes, Gerardo Andrés Cisneros
Current Status of AMOEBA-IL: A Multipolar/Polarizable Force Field for Ionic Liquids. International journal of molecular sciences 21 (3) (2020)
Alice R Walker, Nikhil Baddam, Gerardo Andrés Cisneros
Unfolding Pathways of Hen Egg-White Lysozyme in Ethanol. The journal of physical chemistry. B 123 (15) (2019)
Hatice Gokcan, Erik Antonio Vázquez-Montelongo, Gerardo Andrés Cisneros
LICHEM 1.1: Recent Improvements and New Capabilities. Journal of chemical theory and computation 15 (5) (2019)
Daniele Loco, Louis Lagardère, Gerardo Andrés Cisneros, Giovanni Scalmani, Michael Frisch, Filippo Lipparini, Benedetta Mennucci, Jean-Philip Piquemal
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings. Chemical science 10 (30) (2019)
Robert E Duke, Gerardo Andrés Cisneros
Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM. Journal of molecular modeling 25 (10) (2019)
Jamie E DeNizio, Monica Yun Liu, Emmett M Leddin, Gerardo Andrés Cisneros, Rahul M Kohli
Selectivity and Promiscuity in TET-Mediated Oxidation of 5-Methylcytosine in DNA and RNA. Biochemistry 58 (5) (2018)
Nicole M Antczak, Alice R Walker, Hannah R Stern, Emmett M Leddin, Carl Palad, Timothy A Coulther, Rebecca J Swett, Gerardo Andrés Cisneros, Penny J Beuning
Characterization of Nine Cancer-Associated Variants in Human DNA Polymerase κ. Chemical research in toxicology 31 (8) (2018)
Hedieh Torabifard, Gerardo Andrés Cisneros
Insight into wild-type and T1372E TET2-mediated 5hmC oxidation using ab initio QM/MM calculations. Chemical science 9 (44) (2018)
Erik Antonio Vázquez-Montelongo, José Enrique Vázquez-Cervantes, Gerardo Andrés Cisneros
Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF₄]. Molecules (Basel, Switzerland) 23 (11) (2018)
Hatice Gökcan, Eric Kratz, Thomas A Darden, Jean-Philip Piquemal, Gerardo Andrés Cisneros
QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential. The journal of physical chemistry letters 9 (11) (2018)
Hedieh Torabifard, Gerardo Andrés Cisneros
Computational investigation of O2 diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O2 transport. Chemical science 8 (9) (2017)
Louis Lagardère, Luc-Henri Jolly, Filippo Lipparini, Félix Aviat, Benjamin Stamm, Zhifeng F Jing, Matthew Harger, Hedieh Torabifard, Gerardo Andrés Cisneros, Michael J Schnieders, Nohad Gresh, Yvon Maday, Pengyu Y Ren, Jay W Ponder, Jean-Philip Piquemal
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields. Chemical science 9 (4) (2017)
Alice R Walker, Gerardo Andrés Cisneros
Computational Simulations of DNA Polymerases: Detailed Insights on Structure/Function/Mechanism from Native Proteins to Cancer Variants. Chemical research in toxicology 30 (11) (2017)
Monica Yun Liu, Hedieh Torabifard, Daniel J Crawford, Jamie E DeNizio, Xing-Jun Cao, Benjamin A Garcia, Gerardo Andrés Cisneros, Rahul M Kohli
Mutations along a TET2 active site scaffold stall oxidation at 5-hydroxymethylcytosine. Nature chemical biology 13 (2) (2016)

Gerardo Andrés Cisneros.css-eqlu8i{font-size:small;padding-left:4px;} (G Andrés Cisneros, Gérardo A Cisneros, G Andrés Cisneros)

Publication Activity (10 Years)

Top Topics

Top Venues

Gerardo Andrés Cisneros (G Andrés Cisneros, Gérardo A Cisneros, G Andrés Cisneros)