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accelerated molecular dynamics

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2 results in Keywords: accelerated molecular dynamics

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Category: Theoretical and Computational Chemistry

Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics

, Authors: Irfan Alibay, Kepa K. Burusco, Neil J. Bruce, Richard A. Bryce

Version 1 posted 05 October 2017

449

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Category: Theoretical and Computational Chemistry

Assessing Accelerated Reaction Network Exploration with ChemTraYzer-TAD and PESmapping

, Authors: Felix Schmalz, Enia Mudimu, Ilias Chair, Wassja Kopp, Kai Leonhard

Version 1 posted 20 December 2024

32

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ISSN 2573-2293 (Online) ChemRxiv Archive

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