Nature

Molecular docking, DFT calculation and molecular dynamics simulation of Triazine-based covalent organic framework as a nanocarrier for delivering anti-cancer drug

Covalent organic frameworks (COFs) have attracted attention as novel nanocarriers for anticancer drug delivery due to their properties such as large surface area, tunable porosity, and customizable ...
Nature

FALCON: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulations

The alternative text for this image may have been generated using AI. Fig. 1: Overview of the OTF-learning algorithm for a FALCON-MD simulation. The alternative text for this image may have been ...
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 ...