More than a hundred experts in molecular simulation have published a paper in the journal Nature Methods calling for a paradigm shift in molecular dynamics data management.

Imagine materials that build themselves, responding intelligently to their environment to deliver drugs precisely where needed, scaffold regenerating tissues, or clean up pollutants. These are the ...

Conflicting findings in environmental epidemiology have long stalled consensus on the health effects of toxic chemicals. A ...

A majority of the most popular molecular dynamics simulation packages were designed prior to the availability of modern human–computer interaction technologies (CHARMM (14) for example can trace its ...