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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

691

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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

780

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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

711

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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

926

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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

628

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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

644

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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

1,046

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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

444

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Catalysis

Working Paper

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

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

Version 2 posted 26 June 2023

657

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Catalysis

Working Paper

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

Version 1 posted 28 February 2024

306

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Refine Search

27 results in G. Andres Cisneros in Authors: G. Andres Cisneros

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

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

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

LICHEM 1.1: Recent Improvements and New Capabilities

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

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

Computational Characterization of the Inhibition Mechanism of Xanthine Oxidoreductase by Topiroxostat

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

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

27 results in Authors: G. Andres Cisneros