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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

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

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

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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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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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

387

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Theoretical and Computational Chemistry

Review

Computational Studies on the Functional and Structural Impact of Pathogenic Mutations in Enzymes

Upeksha C. Dissanayake, Arkanil Roy, Yazdan Maghsoud, Sarthi Polara, Tanay Debnath, G. Andrés Cisneros

Version 1 posted 12 November 2024

32

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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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Theoretical and Computational Chemistry

Working Paper

Investigation of Dynamical flexibility of D5SIC-DNAM inside DNA duplex in Aqueous Solution: A Systematic Classical MD Approach

Tanay Debnath, G. Andres Cisneros

Version 1 posted 25 October 2023

88

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Refine Search

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

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

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

LICHEM 1.1: Recent Improvements and New Capabilities

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

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

Computational Characterization of the Inhibition Mechanism of Xanthine Oxidoreductase by Topiroxostat

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

Computational Studies on the Functional and Structural Impact of Pathogenic Mutations in Enzymes

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

Investigation of Dynamical flexibility of D5SIC-DNAM inside DNA duplex in Aqueous Solution: A Systematic Classical MD Approach

26 results in Authors: G. Andrés Cisneros