Article

CoVAMPnet: Comparative Markov State Analysis for Studying Effects of Drug Candidates on Disordered Biomolecules

2023-01-06

Abstract excerpt

<h4>ABSTRACT</h4> Computational study of the effect of drug candidates on intrinsically disordered biomolecules is challenging due to their vast and complex conformational space. Here we developed a Comparative Markov State Analysis (CoVAMPnet) framework to quantify changes in the conformational distribution and dynamics of a disordered biomolecule in the presence and absence of small organic drug candidate molec...

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Literature Corpus work: 193364ee-709f-5762-9683-98cb534ad650
DOI: 10.1101/2023.01.06.523007

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