Quantum Chemical Drug Research

A) Retrospective dynamics and projected estimates for the structural coverage of the human proteome and pocketome. B) Main classes of computational drug discovery applications.

Dr. Irina Kufareva and her colleagues from UC San Diego have investigated quantum chemical approaches to computational drug research.

PDFLink to the original paper on Wiley Online Library

Fourteen steps to DFT Nirvana

Density Functional Theory (DFT) is a versatile and powerful quantum mechanical modeling technique.

PDFLink to the original paper on Wiley Online Library