Generation of conformational ensembles of small molecules via surrogate model-assisted molecular dynamics

The accurate prediction of thermodynamic properties is crucial in various fields such as drug discovery and materials design. This task relies on sampling from the underlying Boltzmann distribution, which is challenging using conventional approaches such as simulations. In this work, we introduce su...

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Hlavní autoři:	Juan Viguera Diez, Sara Romeo Atance, Ola Engkvist, Simon Olsson
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	IOP Publishing 2024-01-01
Edice:	Machine Learning: Science and Technology
Témata:	generative models Boltzmann distribution molecular conformation generation molecular dynamics property prediction equilibrium sampling
On-line přístup:	https://doi.org/10.1088/2632-2153/ad3b64
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