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 ...

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

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 ...

molecular-dynamics dynamic-simulations geometric-deep-learning graph-neural-networks neural-operator Updated on Mar 27, 2024 Python ...

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 ...

Accurate traffic flow prediction plays a pivotal role in optimizing urban transportation systems and improving traffic management efficacy. To address the limitations of existing methods in modeling ...

In this study, hydrated Nafion film in the catalyst layer of the cathode for a polymer electrolyte membrane fuel cell is investigated using the molecular dynamics simulation method, exhibiting ...

2.4 Molecular dynamics simulations Based on the molecular docking results, this study identified two targets that exhibited favorable interactions with osimertinib. To further investigate the dynamic ...