Computational chemistry and molecular modeling form the backbone of modern theoretical and applied chemical science. These fields utilise advanced quantum mechanical methods and simulation techniques ...

Researchers from Google DeepMind, BIFOLD, and TU Berlin have unveiled AI models that simulate molecular behavior without hard-coded physical laws, achieving competitive results through massive ...

A University of Massachusetts Amherst team has made a major advance toward modeling and understanding how intrinsically disordered proteins (IDPs) undergo spontaneous phase separation, an important ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

Cleveland Clinic, with IBM and Japan's RIKEN, has achieved the largest-ever quantum simulation of protein structure.

The rapid advancement of spatial and single-cell omics technologies has revolutionized molecular biosciences by enabling high-resolution profiling of gene ...

CuspAI in Cambridge, this medium's reigning Business of the Year, has notched another major coup through an alliance with ...

Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that omits traditional physics constraints like energy conservation and equivariance.

A simple transformer-based model challenges the role of physical constraints in molecular dynamics simulations Simulating how atoms and molecules move over time is a central challenge in computational ...

Top-view domain representation of the SARS-CoV-2 Spike protein, available in the new BioExcel-CV19 Molecular Dynamics Database. Designed to meet the urgent need for insights into the molecular ...

Water molecules at the air-water interface alternate in tilt and in a previously overlooked twist angle across the first four ...