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6 results in Keywords: metalloproteins

Theoretical and Computational Chemistry

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Rimsha Mehmood, Heather Kulik

Version 1 posted 18 February 2020

738

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Biological and Medicinal Chemistry

Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds – Challenges and Opportunities.

Nicolas Moitessier, Anne Labarre, Julia Stille, Mihai Burai Patrascu, Andrew Martins, Joshua Pottel

Version 2 posted 22 June 2021

590

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Theoretical and Computational Chemistry

Modelling the Hydrolysis of Iron-Sulfur Clusters

Murilo H. Teixeira, Felipe Curtolo, Sofia R. G. Camilo, Martin J. Field, Peng Zheng, Hongbin Li, Guilherme M. Arantes

Version 1 posted 09 October 2019

502

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Theoretical and Computational Chemistry

Ab Initio Molecular Dynamics Simulation of Zinc metalloproteins with Enhanced Self-Organizing Incremental High Dimensional Neural Network

Mingyuan Xu, Tong Zhu, John ZH Zhang

Version 1 posted 16 November 2020

638

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Theoretical and Computational Chemistry

Parameterization of a Fluctuating Charge Model for Complexes Containing 3d Transition Metals

Luke Landry, Pengfei Li

Version 1 posted 16 May 2024

103

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Physical Chemistry

Distinct Valence States of the [4Fe4S] Cluster Revealed in the Hydrogenase CrHydA1

Melanie Heghmanns, Shalini Yadav, Sergius Boschmann, Victor Selve, Astrit Veliju, Claudia Brocks, Thomas Happe, Dimitrios Pantazis, Müge Kasanmascheff

Version 1 posted 27 September 2024

126

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