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Biological and Medicinal Chemistry

Working Paper

Ground State Destabilization in Uracil DNA Deglycosylase (UDG): Let’s Not Forget “Tautomeric Strain” in Substrates

Ranjita Das, Erik A. Vázquez-Montelongo, G. Andres Cisneros, Judy Wu

Version 1 posted 18 June 2019

656

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Theoretical and Computational Chemistry

Working Paper

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

Mark A. Hix, G. Andres Cisneros

Version 2 posted 03 March 2020

580

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Physical Chemistry

Working Paper

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

Eleftherios Lambros, Filippo Lipparini, G. Andres Cisneros, Paesani Lab

Version 2 posted 05 October 2020

702

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Physical Chemistry

Working Paper

Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*

Robert E. Duke, G. Andres Cisneros

Version 3 posted 27 August 2019

967

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Theoretical and Computational Chemistry

Working Paper

LICHEM 1.1: Recent Improvements and New Capabilities

Hatice Gökcan, Erik A. Vazquez-Montelongo, G. Andres Cisneros

Version 1 posted 09 January 2019

610

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Theoretical and Computational Chemistry

Working Paper

Multipolar/Polarizable Molecular Dynamics Simulations of Liquid-Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids

Erik A. Vazquez-Montelongo, G. Andres Cisneros, Hugo Flores

Version 1 posted 07 June 2019

649

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 2 posted 10 May 2021

469

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 1 posted 25 June 2021

293

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Theoretical and Computational Chemistry

Working Paper

Computational Characterization of the Inhibition Mechanism of Xanthine Oxidoreductase by Topiroxostat

Yazdan Maghsoud, Chao Dong, G. Andrés Cisneros

Version 1 posted 21 November 2022

380

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Physical Chemistry

Working Paper

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

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

Version 1 posted 12 July 2023

463

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26 results in G. Andrés Cisneros in Authors: G. Andrés Cisneros

Ground State Destabilization in Uracil DNA Deglycosylase (UDG): Let’s Not Forget “Tautomeric Strain” in Substrates

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

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

Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*

LICHEM 1.1: Recent Improvements and New Capabilities

Multipolar/Polarizable Molecular Dynamics Simulations of Liquid-Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids

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

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

Computational Characterization of the Inhibition Mechanism of Xanthine Oxidoreductase by Topiroxostat

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

26 results in Authors: G. Andrés Cisneros