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 ...

The success of a molecular dynamics simulation depends on the accuracy of the force field used to define the atomic interactions. It is challenging to train both classical and modern machine-learning ...

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, ...

Molecular Biophysics and Structural Biology Graduate Program, University of Pittsburgh and Carnegie Mellon University, Pittsburgh, Pennsylvania 15260, United States Department of Structural Biology, ...

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 ...

Article subjects are automatically applied from the ACS Subject Taxonomy and describe the scientific concepts and themes of the article. Epoxies are some of the most prominent thermosetting polymers ...

Sabbadin, D.; Moro, S. Supervised Molecular Dynamics (SuMD) as a Helpful Tool to Depict GPCR-Ligand Recognition Pathway in a Nanosecond Time Scale. J. Chem. Inf ...

The grand challenge in structure-based drug design is achieving accurate prediction of binding free energies. Molecular dynamics (MD) simulations enable modeling of conformational changes critical to ...