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 ...

ORNL scientists confirmed critical errors in standard water simulations, emphasizing the need for accurate time steps to ...

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

Water is the most prevalent component of biomolecular simulations - from protein ensembles to nucleic acids - and ...

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

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

A new study by Professor José Villalaín, Chair of Biochemistry and Molecular Biology at the Miguel Hernández University of ...

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 ...

Molecular dynamics (MD) simulations have emerged as an indispensable tool for elucidating the underlying atomistic mechanisms in sintering processes. By tracking individual atoms and their ...

In situ polymerization in a covalent organic framework boosts lithium-ion conduction in solid polymer electrolytes, advancing ...

Molecular dynamics simulations of the RNA-binding domain of the U1A spliceosomal protein in complex with its cognate RNA hairpin, performed at low and high ionic strength in aqueous solution ...