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QMMM

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3 results in Keywords: QMMM

Physical Chemistry

Interplay Between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in Fluorescent Protein Dreiklang

TIRTHENDU SEN, Yingying Ma, Igor Polyakov, Bella Grigorenko, Alexander Nemukhin, Anna I. Krylov

Version 1 posted 12 October 2020

809

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Theoretical and Computational Chemistry

How a Second Mg2+ Ion Affects the Phosphoryl Transfer Mechanism in a Protein Kinase: A Computational Study

Rodrigo Recabarren, Kirill Zinovjev, Iñaki Tuñón, Jans Alzate-Morales

Version 1 posted 01 July 2020

1,026

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Theoretical and Computational Chemistry

Comparative Quantum-Classical Dynamics of Natural and Synthetic Molecular Rotors Show How Vibrational Synchronization Modulates the Photoisomerization Quantum Efficiency

Alejandro Blanco-Gonzalez, Madushanka Manathunga, Xuchun Yang, Massimo Olivucci

Version 1 posted 11 July 2023

181

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1

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