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Biological and Medicinal Chemistry

Working Paper

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

Walker M. Jones, Aaron G. Davis, R. Hunter Wilson, Katherine L. Elliott, Isaiah Sumner

Version 1 posted 29 August 2018

666

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1

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Theoretical and Computational Chemistry

Working Paper

Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer

Heather Kulik

Version 2 posted 07 May 2018

819

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Theoretical and Computational Chemistry

Working Paper

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher, Emiliano Ippoliti, Paolo Carloni, Ursula Rothlisberger

Version 1 posted 03 May 2019

877

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

Asmus Ougaard Dohn, Elvar Jónsson, Hannes Jonsson

Version 1 posted 05 August 2019

531

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Biological and Medicinal Chemistry

Working Paper

A Microscopic Description of SARS-CoV-2 Main Protease Inhibition with Michael Acceptors. Strategies for Improving Inhibitors Design

Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón

Version 1 posted 31 August 2020

490

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Covalent and Non-Covalent Binding Free Energy Calculations for Peptidomimetic Inhibitors of SARS-CoV-2 Main Protease

Ernest Awoonor-Williams, Abd Al-Aziz A. Abu-Saleh

Version 1 posted 26 November 2020

658

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Physical Chemistry

Working Paper

Simulating Redox Potentials of Biomolecules: the Case of Cryptochrome 1 from Arabidopsis thaliana

Ruslan N. Tazhigulov, Pradeep Kumar Gurunathan, Yongbin Kim, Lyudmila V. Slipchenko, Ksenia B. Bravaya

Version 1 posted 11 February 2019

623

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Theoretical and Computational Chemistry

Working Paper

Azobenzene as a Photoregulator Covalently Attached to RNA: A Quantum Mechanics/Molecular Mechanics-Surface Hopping Dynamics Study

Padmabati Mondal, Giovanni Granucci, Dominique Rastädter, Maurizio Persico, Irene Burghardt

Version 1 posted 05 January 2018

779

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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

596

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Theoretical and Computational Chemistry

Working Paper

The Effect of Polarizable Environment on Two-Photon Absorption Cross Sections Characterized by the Equation-of-Motion Coupled-Cluster Singles and Doubles Method Combined with the Effective Fragment Potential Approach

Kaushik Nanda, Anna Krylov

Version 1 posted 05 September 2018

449

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Refine Search

134 results in QM/MM in Keywords: QM/MM

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

A Microscopic Description of SARS-CoV-2 Main Protease Inhibition with Michael Acceptors. Strategies for Improving Inhibitors Design

Covalent and Non-Covalent Binding Free Energy Calculations for Peptidomimetic Inhibitors of SARS-CoV-2 Main Protease

Simulating Redox Potentials of Biomolecules: the Case of Cryptochrome 1 from Arabidopsis thaliana

Azobenzene as a Photoregulator Covalently Attached to RNA: A Quantum Mechanics/Molecular Mechanics-Surface Hopping Dynamics Study

LICHEM 1.1: Recent Improvements and New Capabilities

The Effect of Polarizable Environment on Two-Photon Absorption Cross Sections Characterized by the Equation-of-Motion Coupled-Cluster Singles and Doubles Method Combined with the Effective Fragment Potential Approach

134 results in Keywords: QM/MM