New research has revealed that water behaves differently when confined to spaces just one molecule thick. For the first time, ...

Pavan Subramani started doing molecular dynamics simulations for computational drug discovery alongside his high school coursework, sparking an interest in a STEM career.

Otaniemi Center for Atomic-scale Materials Modeling (OCAMM), hosted by the Department of Chemistry and Materials Science (CMAT). The positions to be filled are part of a new project funded by Business ...

Sulfur is one of the most abundant elements in the universe. If you peer into a diffuse interstellar cloud, you find loads of it—about the amount expected based on fusion patterns in the stars it was ...

This work was primarily supported by the US Department of Energy, Office of Science, Basic Energy Sciences, through Award No. DE-SC0023318. G.K.-L.C. acknowledges additional support in the ...

We thank Petr Sulc, Tom Ouldridge, Jonathan Doye, Lorenzo Rovigatti, Erik Poppleton, and Ard Louis for support and helpful discussions surrounding the oxDNA force field and the oxDNA ecosystem. We ...

Quantities calculated from molecular simulations are often subject to an initial bias due to unrepresentative starting configurations. Initial data are usually discarded to reduce bias. Chodera’s ...

The study presents a valuable tool for searching molecular dynamics simulation data, making such datasets accessible for open science. The authors provide convincing evidence that it is possible to ...

Abstract: LAMMPS, an acronym for Large-scale Atomic and Molecular Massively Parallel Simulator, is a widely used open-source tool for high-fidelity molecular dynamics (MD) simulations. In this paper, ...

PaCS-Toolkit—a recently developed software package that will make it straightforward for researchers to run parallel cascade selection molecular dynamics (PaCS-MD) simulations, report scientists at ...