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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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QM/MM MD

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4 results in Keywords: QM/MM MD

Theoretical and Computational Chemistry

From Data to Chemistry: Revealing Causality and Reaction Coordinates through Interpretable Machine Learning in Supramolecular Transition Metal Catalysis

Radu A. Talmazan, Jakob Gamper, Ivan Castillo, Thomas S. Hofer, Maren Podewitz

Version 1 posted 25 June 2024

239

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Theoretical and Computational Chemistry

Calculating the Full Free Energy Profile for Covalent Modification of a Druggable Cysteine in Bruton’s Tyrosine Kinase

Ernest Awoonor-Williams, Christopher Rowley

Version 1 posted 23 October 2020

717

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2

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Biological and Medicinal Chemistry

On the Fly Determination of the Substrate Activation in Hydrolases Using a Neural Network

Maria Khrenova, Alexandra Krivitskaya, Alexander Nemukhin

Version 1 posted 24 August 2022

149

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Theoretical and Computational Chemistry

Molecular Mechanism of Light-Induced Acceleration of the Adenosine Triphosphate Conversion to the Cyclic Adenosine Monophosphate Catalyzed by the Photoactivated Adenylyl Cyclase bPAC

Alexander Nemukhin, Maria Khrenova, Anna M. Kulakova

Version 1 posted 28 October 2020

364

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