Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

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

The fields of computational chemistry and molecular spectroscopy have converged to form a robust framework for investigating molecular structures, properties and reactivity. Advanced quantum ...

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages, ...

As soon as you enter Schrödinger’s headquarters, on the 24th floor of a building in New York City’s Times Square, the company’s association with chemistry and physics is evident. Rooms are named after ...

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 ...

Using artificial intelligence (AI), a team of scientists led by Nobel Prize winner David Baker at the University of Washington has created a computational method for generating proteins that bind and ...

Open Molecules 2025, an unprecedented dataset of molecular simulations, has been released to the scientific community, paving the way for the development of machine learning tools that can accurately ...

BOSTON--(BUSINESS WIRE)--Nimbus Therapeutics, LLC ("Nimbus Therapeutics” or “Nimbus”), a clinical-stage company that designs and develops breakthrough medicines through its powerful computational drug ...

Combined Firm, Known as TandemAI, Will Build on Synergies of Advanced Artificial Intelligence and Computational Platforms for Small Molecule and Peptide-Based Therapeutics SHANGHAI & NEW YORK & BOSTON ...

A web platform uses a chatbot to enable any chemist -- including undergraduate chemistry majors -- to configure and execute complex quantum mechanical simulations through chatting. Advanced ...