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...

وصف كامل

التفاصيل البيبلوغرافية

المؤلفون الرئيسيون:	Juan Viguera Diez, Sara Romeo Atance, Ola Engkvist, Simon Olsson
التنسيق:	Artigo
اللغة:	Inglês
منشور في:	IOP Publishing 2024-01-01
سلاسل:	Machine Learning: Science and Technology
الموضوعات:	generative models Boltzmann distribution molecular conformation generation molecular dynamics property prediction equilibrium sampling
الوصول للمادة أونلاين:	https://doi.org/10.1088/2632-2153/ad3b64
الوسوم:	إضافة وسم لا توجد وسوم, كن أول من يضع وسما على هذه التسجيلة!