Search

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

279

Downloads

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

136

Downloads

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

220

Downloads

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

189

Downloads

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

393

Downloads

Theoretical and Computational Chemistry

Working Paper

Investigation of the Stability of D5SIC-DNAM-Incorporated DNA duplex in Taq Polymerase Binary system: A Systematic Classical MD Approach

Tanay Debnath, G. Andrés Cisneros

Version 2 posted 26 October 2023

192

Downloads

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

702

Downloads

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

Downloads

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

Downloads

Theoretical and Computational Chemistry

Working Paper

Development of Imidazolium-Based Parameters for AMOEBA–IL

JOSE ENRIQUE VAZQUEZ CERVANTES, G. Andres Cisneros

Version 2 posted 16 May 2023

235

Downloads

Refine Search

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

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

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

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

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

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

Investigation of the Stability of D5SIC-DNAM-Incorporated DNA duplex in Taq Polymerase Binary system: A Systematic Classical MD Approach

A Many-Body, Fully Polarizable Approach to 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

Development of Imidazolium-Based Parameters for AMOEBA–IL

26 results in Authors: G. Andrés Cisneros