Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of …

We used simulations to determine where this molecule binds to its receptor, and how it changes the binding strength of molecules that bind elsewhere (in part by changing the protein’s …

Molecular dynamics (MD) is a widely used computational technique that enables us to simulate molecules, allowing us to see how they move and interact under specific conditions. With input …

Molecular dynamics (MD) simulations have led to great advances in many scientific disciplines, such as chemical physics, materials science, and biophysics.

Jan 1, 2025 · Molecular dynamics (MD) simulations are a powerful tool for studying biomolecular systems, offering in-depth insights into the dynamic behaviors of proteins and their interactions …

Jul 31, 2025 · Molecular dynamics (MD) simulation is a computational tool useful for predicting physical properties and elucidating reaction mechanisms at the atomic and molecular level.

Oct 24, 2025 · Molecular dynamics (MD) simulations are widely used for understanding atomic motion but require substantial computational time. In new research by Nam et al., a generative …

5 days ago · For this simulation we need the distance between all particle pairs, but since we have a short range potential [3g] we only need the nearest image distance. This calculation is …

Oct 20, 2025 · The ML-IAP-Kokkos interface enables fast and scalable molecular dynamics simulations by integrating PyTorch-based machine learning interatomic potentials (MLIPs) with …

Dec 4, 2024 · By the end of this tutorial, you will have a clear understanding of how to set up, execute, and interpret MD simulations for studying protein dynamics, using the p53 N-terminal …