AI is being used to model gene regulation and predict cellular behavior from transcriptomic data. Learn how these tools aid discovery in biology, medicine, and synthetic biology—along with key ethical ...

Del Tatto et al. developed a framework for determining causal links in molecular simulations. The framework uses two ...

Molecular dynamics is a method that uses Newton’s equations of motion to computationally simulate the time evolution of a set of interacting atoms. Such techniques are dependent on a description ...

Here we use cryogenic electron microscopy to determine the structure of TbAQP2 from Trypanosoma brucei, bound to either the substrate glycerol or to the sleeping sickness drugs, pentamidine or ...

We rarely think about how liquids flow—why honey is thick, water is thin or how molten plastic moves through machines. But ...

Some of the most encouraging results for reaction-enhancing catalysts come from one material in particular: tin (Sn). While ...

Using the now-decommissioned Summit supercomputer, researchers at the Department of Energy's Oak Ridge National Laboratory ran the largest and most accurate molecular dynamics simulations yet of the ...

To complement experimental observations, molecular dynamics (MD) simulations can provide more atomic details of oligomerization processes. However, conventional all-atom MD simulations are limited by ...

We use quantum mechanical calculations to develop a full set of force field parameters in order to perform molecular dynamics simulations to understand and optimize the molecular storage properties ...

In this study, we employed virtual drug screening, molecular dynamics simulations, and binding free energy calculations to identify potential VEGFR-2 inhibitors from the African natural product ...

Molecular Property Prediction (MPP) aids in drug discovery by predicting diverse molecular properties. This article presents a graph contrastive learning-based method for MPP. The approach effectively ...