The graphite found in your favorite pencil could have instead been the diamond your mother always wears. What made the ...

More than a year ago, computational scientists at the Department of Energy's Oak Ridge National Laboratory published a study ...

The graphite found in your favorite pencil could have instead been the diamond your mother always wears. What made the ...

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 ...

Here the authors use path-integral molecular dynamics simulation to analyze their effects on themophysical properties of 92 organic liquids across the chemical space.

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 ...

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

Electrophysiology and molecular dynamics simulations suggest disruption of this bond is a key component of channel opening during inhibitory synaptic signaling in the brain.

Rats exhibit significant recovery of locomotor function following incomplete spinal cord injuries, albeit with altered gait expression and reduced speed and stepping frequency. These changes likely ...

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

This study investigates how the presence of these two ceramide classes in an SC lipid bilayer membrane influences the water permeability as well as the structure of the bilayer using molecular ...

Molecular dynamics is a significant method in computational material and many other fields, and is computationally intensive. In this paper, we present a new molecular dynamics software, MISA-MD, ...