Chemistry is a subject built on relationships. Atoms connect, electrons move, bonds form, molecules bend, acids and bases ...

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

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 ...

Each programme has been designed to provide hands-on learning through real-world applications. The Ministry of Education (MoE) is offering five free Artificial Intelligence (AI) courses on the SWAYAM ...

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 ...

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 ...

Benzocyclobutene (BCB)-based resins have garnered considerable attention because of their remarkable dielectric properties and thermal stability. However, in molecular dynamics (MD) simulations, ...