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 ...

A diverse group of computational chemists is encouraging the research community to embrace a sustainable software ecosystem. That’s the message behind a recent perspective article published in the ...

Researchers are finding ways to speed up the pace of computational chemistry through cloud computing. (Illustration by Nathan Johnson / Pacific Northwest National Laboratory) A team led by researchers ...

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

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

Evogene Ltd. (Nasdaq/TASE: EVGN) ("Evogene"), a pioneering computational chemistry company specializing in generative design of small molecules for the pharmaceutical and agricultural industries, and ...

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months. Some computing challenges are so big that it's necessary to go ...

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 ...

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, ...

UT Austin student Alexia Hartzell has been named a recipient of the prestigious Department of Energy award. Alexia Hartzell, a student studying physical chemistry at The University of Texas at Austin, ...

J. Gao, X. Xia, "A priori evaluation of aqueouspolarization effects through Monte-Carlo QM-MMsimulations," Science, 258:631-5, 1992. Jiali Gao (Department of Chemistry, State University of New York, ...