The graphite found in your favorite pencil could have instead been the diamond your mother always wears. What made the difference? Researchers are finding out.

The model is trained on a massive dataset over 200 milliseconds of molecular dynamics simulations and half a million protein ...

A major scientific advance in protein modeling developed by Microsoft Research AI for Science, has been published in Science.

A newly developed generative AI model is helping researchers explore protein dynamics with increased speed. The deep learning system, called BioEmu, predicts the full range of conformations a protein ...

Microsoft’s artificial intelligence tool BioEmu can predict the multiple conformational states of a protein, giving insight into how a protein moves and its potential function.

Molten carbon can crystallize into diamond or graphite, but it has been difficult to study this process. New simulations show ...

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 ...

In molecular dynamics the behaviour of molecules and atoms is described by simulation. As a basis for such simulations, statistical physical equations are used.

ORNL scientists used molecular dynamics simulations, exascale computing, lab testing and analysis to accelerate the development of an energy-saving method to produce nanocellulosic fibers. This strong ...

The study presents a valuable tool for searching molecular dynamics simulation data, making such datasets accessible for open science. The authors provide convincing evidence that it is possible to ...

Water and Hydrate by Molecular Dynamics TIP5P Simulation We are studying the microwave heating of water and ice by means of the molecular dynamics TIP5P model (with if_xyz2=.true.), and that of the ...