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6 results in Authors: Jorge Nochebuena

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

426

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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

237

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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

277

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Physical Chemistry

Working Paper

Relative Cooperativity in Neutral and Charged Molecular Clusters Using QM/MM Calculations

Jorge Nochebuena, Shubin Liu, G. Andrés Cisneros

Version 1 posted 31 October 2023

124

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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

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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

200

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6 results in Jorge Nochebuena in Authors: Jorge Nochebuena

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

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

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

Relative Cooperativity in Neutral and Charged Molecular Clusters Using QM/MM Calculations

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

6 results in Authors: Jorge Nochebuena