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Physical Chemistry

Working Paper

Photoactivation of Cryptochromes Invokes Competing Inter- and Intramolecular Electron Transfer

Ruslan N. Tazhigulov, Justin Provazza, David Coker, Ksenia B. Bravaya

Version 1 posted 07 July 2020

588

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Theoretical and Computational Chemistry

Working Paper

Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods

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

Version 2 posted 07 July 2020

1,048

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1

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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

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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

Simulating Protein-Ligand Binding with Neural Network Potentials

Shae-Lynn Lahey, Christopher Rowley

Version 1 posted 29 November 2019

736

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Biological and Medicinal Chemistry

Working Paper

Modeling Structure and Absorption Spectra of the Bacteriophytochrome-Based Fluorescent Protein IFP1.4

Igor Polyakov, Bella Grigorenko, Alexander Nemukhin

Version 1 posted 29 November 2019

454

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Computational Modeling Predicts the Stability of Both Pd+ and Pd2+ Ion-Exchanged into H-CHA

Jeroen Van der Mynsbrugge, Martin Head-Gordon, Alexis T. Bell

Version 1 posted 16 November 2020

530

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Biological and Medicinal Chemistry

Working Paper

Inhibition Mechanism of SARS-CoV-2 Main Protease with Ketone-Based Inhibitors Unveiled by Multiscale Simulations

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

Version 1 posted 26 March 2021

476

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

Bónis Barcza, Ádám B. Szirmai, John F. Stanton, Attila Tajti, Péter G. Szalay

Version 4 posted 10 May 2023

395

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Physical Chemistry

Working Paper

Liquid Water : When Hyperpolarizability Fluctuations Boost and Reshape the Second Harmonic Scattering Intensities

Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou, Claire Loison

Version 1 posted 13 February 2023

95

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134 results in qm/mm in Keywords: qm/mm

Photoactivation of Cryptochromes Invokes Competing Inter- and Intramolecular Electron Transfer

Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods

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

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

Simulating Protein-Ligand Binding with Neural Network Potentials

Modeling Structure and Absorption Spectra of the Bacteriophytochrome-Based Fluorescent Protein IFP1.4

Computational Modeling Predicts the Stability of Both Pd+ and Pd2+ Ion-Exchanged into H-CHA

Inhibition Mechanism of SARS-CoV-2 Main Protease with Ketone-Based Inhibitors Unveiled by Multiscale Simulations

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

Liquid Water : When Hyperpolarizability Fluctuations Boost and Reshape the Second Harmonic Scattering Intensities

134 results in Keywords: qm/mm