Molecular dynamics simulations offer a detailed atomic-scale perspective of liquid interfaces, enabling researchers to probe structural and dynamical properties that govern the boundary between ...

A recent study carried out my a group from MIT has introduced MDGen, a generative modeling approach for molecular dynamics ...

In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

In silico antibody accessibility analysis indicates that ectodomain epitopes are transiently exposed, while MPER epitopes are virtually always occluded in the pre-fusion trimer.

Scientists have found a way to see ultrafast molecular interactions inside liquids using an extreme laser technique once ...

This proposal review committee will evaluate submissions received in response to a Request for Proposals for biomolecular simulation time on Anton 3, a supercomputer specially designed and built by ...

Conducting polymers have emerged as a pivotal class of materials for advanced optoelectronic applications owing to their tunable molecular structure, ...