Open Molecules 2025, an unprecedented dataset of molecular simulations, has been released to the scientific community, paving ...

These methods include computational chemistry based on quantum mechanics, force field models based on statistical mechanics, molecular dynamics and Monte Carlo simulation, and mesoscopic ...

More than 100 experts in molecular simulation, coordinated by IRB Barcelona, have published an article in Nature Methods ...

Molecular modelling encompasses all theoretical methods and computational techniques used to mimic and study the structure and behaviour of molecules, ranging from small chemical systems to large ...

A revolutionary chatbot from Emory University transforms molecular simulations, empowering students and scientists to visualize complex chemistry in motion without writing a single line of code.

The flagship releases, Open Molecules 2025 (OMol25) and Meta’s Universal Model for Atoms (UMA), developed with collaborators ...

dedicated to interdisciplinary approaches in molecular modeling, the staff of the Faculty of Biology of Moscow State University, headed by Professor of the Faculty of Biology of Moscow State ...

models significantly improves both the efficiency and robustness of molecular optimization. The research systematically investigates whether UQ-enhanced directed message passing neural networks (D ...

Numerous studies have suggested the cultivation of cells derived from intestinal organoids as two-dimensional (2D) monolayers ...

The new porous material for capturing carbon dioxide, called a covalent organic framework (COF), has hexagonal channels decorated with polyamines that efficiently bind CO 2 molecules (blue and ...