Search Results for author: Eugene Shakhnovich

Found 3 papers, 1 papers with code

Date Published Github Stars

Thermal half-lives of azobenzene derivatives: virtual screening based on intersystem crossing using a machine learning potential

2 code implementations • 23 Jul 2022 • Simon Axelrod, Eugene Shakhnovich, Rafael Gomez-Bombarelli

We use our approach to predict the thermal half-lives of 19, 000 azobenzene derivatives.

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Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential

no code implementations • 10 Aug 2021 • Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli

For example, photoisomerization can allow a drug with a photo-switchable scaffold such as azobenzene to be activated with light.

 
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Development of antibacterial compounds that block evolutionary pathways to resistance

no code implementations • 2 Nov 2020 • Yanmin Zhang, Sourav Choudhury, Joao Rodrigues, Eugene Shakhnovich

A potential approach to block resistance is to simultaneously inhibit WT and known escape variants of the target bacterial protein.

 
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