Nanowerk

Understanding Molecular Dynamics Simulations in Nanotechnology

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...
Drug Target Review

European initiative aims to bring molecular dynamics into mainstream drug discovery

What if the vast amounts of data generated by molecular dynamics simulations could be routinely shared and reused? A new €10 ...
Nature

Multiscale mechanics and molecular dynamics simulations of the durability of fiber-reinforced polymer composites

Fiber-reinforced polymer (FRP) composites have gained widespread applications in many engineering fields, making it imperative to study long-term performance under service conditions. Due to their ...
Nature

Rapid and accurate predictions of perfect and defective material properties in atomistic simulation using the power of 3D CNN-based trained artificial neural networks

This article introduces an innovative approach that utilizes machine learning (ML) to address the computational challenges of accurate atomistic simulations in materials science. Focusing on the field ...
Phys.org

Molecular dynamics simulations use atomistic force field to capture RNA folding with high accuracy

Ribonucleic acid (RNA) is one of life's most versatile molecules, with roles going far beyond being a messenger of genetic code, as it is fundamentally involved in gene regulation, processing, and ...