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 ...

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 ...

Structural dynamics of water and its hydrogen-bonding networks play an important role in enzyme function via the transport of protons, ions, and substrates. To gain insights into these mechanisms in ...

The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, ...

This study evaluates the decadal population dynamics of vegetation restoration in a 2.8 hm² biodiversity-ecosystem functioning plot within Pingshuo open-pit mine’s reclamation area, comparing 2013 and ...

A new material particle dynamical domain decomposition method MPD/sup 3/ has been developed. The method is suitable for a large scale parallel molecular dynamic simulation on a heterogeneous computing ...

Molecular dynamics simulations and ion mobility mass spectrometry reveal an anisotropic growth pathway for liraglutide oligomerization; mass spectrometry can uncover mechanisms of self-association.