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 ...

Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...

Theory and understanding underpin a great deal of experimentation and engineering. Working together experimentalists can be guided by theoretical predictions and theoreticians can refine their models ...

Vijayapura: The Centre of Advanced Medical Research (CAMR), in collaboration with the school of applied science and ...

Computational fluorescence microscopy (CFM) requires accurate point spread function (PSF) characterization for high-quality ...

Researchers from the Massachusetts Institute of Technology (MIT) Jameel Clinic for Machine Learning in Health have announced the open-source release of Boltz-2, which now predicts molecular binding ...

SAN JOSE, Calif. & SANTA FE, N.M.--(BUSINESS WIRE)--Cadence entered into a definitive agreement to acquire OpenEye Scientific, a provider of computational molecular modeling and simulation software.

Conducting polymers have emerged as a pivotal class of materials for advanced optoelectronic applications owing to their tunable molecular structure, ...

A Rice University-led team has unveiled how tiny molecular structures on industrial catalysts behave during the manufacture ...