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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

Version 2 posted 29 March 2022

697

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Biological and Medicinal Chemistry

Working Paper

1,3-diketone analogs as selective lysyl hydroxylase 2 (LH2) antagonists

Juhoon Lee, Hou-fu Guo, Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Zhifeng Jing, Shike Wang, Rachel M. Sammons, Eun Jeong Cho, Pengyu Ren, G. Andrés Cisneros, Jonathan M. Kurie, Kevin N. Dalby

Version 1 posted 01 December 2022

334

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2

Citations

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

212

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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

753

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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

229

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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

105

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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

473

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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

153

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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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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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Refine Search

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

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

1,3-diketone analogs as selective lysyl hydroxylase 2 (LH2) antagonists

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

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

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

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

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

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

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

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

26 results in Authors: G. Andrés Cisneros