Computational chemistry of macromolecules

Quantum crystallography, a developing area of computational chemistry extending to macromolecules

We describe the concept of quantum crystallography (QCr) and present examples of its potential as a technique for facilitating computational chemistry, particularly, applications of quantum mechanics. Structural information has been used to facilitate quantum-mechanical calculations for several decades. Recent advances in theory and computational facilities have led to research opportunities th...

From macromolecules to electrons—grand challenges in theoretical and computational chemistry

Among the many achievements of the twentieth century the accelerating development of microprocessors and their capabilities is one of the most impressive accomplishments, influencing virtually every aspect of daily life. The impact of this new technological resource was (and still is) of particular importance for theoretical approaches in science and engineering. Although many theories (Schrödi...

Computational chemistry

Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlig...

Computational Organic Chemistry

Factsheet Computational Chemistry

Figure 1. Process chart of feedback-driven hit generation. A random selection of molecules from the database initiates a cycle containing an assay, a learning and prediction step, and a selection of a new subset from the database. In case of an experimental in vitro assay, the selected compounds have to be synthesised. An in silico screening process avoids the rate-limiting step of chemical syn...