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Physical Chemistry

Working Paper

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

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

Version 1 posted 30 January 2024

156

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Theoretical and Computational Chemistry

Working Paper

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

Shubham Chatterjee, Jorge Nochebuena, G. Andrés Cisneros

Version 3 posted 05 April 2024

757

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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

666

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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

618

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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

593

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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

662

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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

810

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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

717

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 1 posted 23 September 2021

286

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Theoretical and Computational Chemistry

Working Paper

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

Jorge Nochebuena, G. Andrés Cisneros

Version 1 posted 18 April 2022

265

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

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

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

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

LICHEM 1.1: Recent Improvements and New Capabilities

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

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

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

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

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

26 results in Authors: G. Andrés Cisneros