Fei Li

TL;DR: In this article, first-principles calculations were conducted to investigate the bonding characteristics, elastic stiffness, structural stability and minimum thermal conductivity of pyrochlore materials, and the results show that relatively weak La-O bonds play a predominant role in determining the structural stability, mechanical and thermal properties of these compounds.

TL;DR: Recently, due to the strong generalization ability and powerful feature extraction capability, deep learning methods have been employed in predicting the molecular properties as well as generating the desired molecules, which will further promote the application of AI technologies in the field of drug design.

TL;DR: This review summarizes the main advancements in computational methodology development, which are illustrated by several successful applications in CBDD, and discusses the current major challenges and future directions in the field.

TL;DR: This study exemplifies the importance of the integrative use of computational methods and experimental techniques in drug discovery by identifying a covalent FGFR inhibitor 15, which showed a highly selective and potent FGFR inhibition profile.

TL;DR: In this article, the authors provided a reliable classical interatomic potential model derived from density functional theory calculations for Si(2)N(2)-O. The force-field parameters well reproduce the crystal structure, elastic stiffness, and dielectric constants of Si( 2 N(2)/O.