Chemists at UCLA are showing that some of organic chemistry’s most famous “rules” aren’t as unbreakable as once thought. By ...

Establishing a new quantum mechanics/molecular mechanics design principle based on electronic-state responses.

Computational chemistry encompasses the simulation and theoretical modelling of chemical systems, providing insights into reaction dynamics, electronic structure, and molecular interactions. Density ...

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 ...

人工知能（AI）開発のPreferred Networks（プリファード・ネットワークス=PFN、東京・千代田）とENEOSの共同出資会社Preferred Computational Chemistry（プリファード・コンピュテーショナル・ケミストリー=PFCC、同）は、分子の物性を原子レベルでシミュレートする材料 ...

Kinases are crucial to many signaling pathways, and when they don't work properly, the consequences can lead to problems, including cancer, immune diseases, and neurological disorders. But there are ...

In traditional computational chemistry, chemical problems cannot be analyzed without reasonable estimation of the reaction mechanism (excluding extremely short reactions of about one hundred millionth ...

1.Noriaki Okimoto, Atsushi Suenaga and Makoto Taiji: "Evaluation of protein–ligand affinity prediction using steered molecular dynamics simulations." Journal of Biomolecular Structure and Dynamics.

株式会社Preferred Networks(PFN)とENEOS株式会社(ENEOS)は7月6日、共同出資により6月1日に設立した新会社Preferred Computational Chemistry(PFCC、プリファード・コンピュテーショナル・ケミストリー)から、共同開発した新物質開発・材料探索を高速化する汎用原子レベル ...

COLLEGE PARK, Md.--(BUSINESS WIRE)--IonQ (NYSE: IONQ), a leading quantum company, today announced a significant advancement in quantum chemistry simulations, demonstrating the accurate computation of ...