Article

Simulating Chalcogen Bonding Using Molecular Mechanics: A Pseudoatom Approach to Model Ebselen.

2021-05-04

Abstract excerpt

The organoselenium compound ebselen has recently been investigated as a treatment for COVID-19, howeverefforts to model ebselen in silico have been hampered by the lack of a efficient and accurate method to assessits binding to biological macromolecules. We present here a Generalized Amber Force Field modification whichincorporates classical parameters for the selenium atom in ebselen, as well as a positively char...

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Literature Corpus work: e3f5172b-b5f3-5d7e-b6cb-6aea320cfcbc
DOI: 10.26434/chemrxiv.12345434.v2

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Simulating Chalcogen Bonding Using Molecular Mechanics: A Pseudoatom Approach to Model Ebselen.DOI 10.26434/chemrxiv.12345434.v2Read

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