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11 results in Authors: G. Andres Cisneros

Physical Chemistry

Working Paper

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

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

543

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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

162

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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

695

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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

603

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Theoretical and Computational Chemistry

Working Paper

Impact of Remdesivir Incorporation Along the Primer Strand on SARS-CoV-2 RNA-dependent RNA polymerase

Sehr Naseem-Khan, Madison B. Berger, Emmett M. Leddin, Yazdan Maghsoud, G. Andrés Cisneros

185

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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

570

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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

137

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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

549

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Theoretical and Computational Chemistry

Working Paper

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

Mark A. Hix, G. Andres Cisneros

457

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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

326

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

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

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

Impact of Remdesivir Incorporation Along the Primer Strand on SARS-CoV-2 RNA-dependent RNA polymerase

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

LICHEM 1.1: Recent Improvements and New Capabilities

View abstract keyboard_arrow_down

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

11 results in Authors: G. Andres Cisneros