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© 2017 Elsevier Ltd. All rights reserved. In the past decade molecular simulations have become mainstream tools. They are routinely used to help improve and refine working hypotheses that link structure and function of proteins and other macromolecules. In addition, they are increasingly being employed in various aspects of drug discovery, from the discovery of cryptic binding sites through to free energy predictions. The popularity and success of molecular simulation, in our view, can be attributed to three main areas that have seen significant developments in recent years. These are (i) hardware and related software advances, (ii) force field development, and (iii) the development of advanced algorithms that in particular aim to address one of the central issues surrounding molecular simulations, namely the sampling problem. The combination of significant developments in all three of these key areas means that molecular simulation of biomolecules is not only a mature research field in its own right, but also a valuable, if not an essential component for medicinal chemistry research. In this chapter we review the recent progress in these areas and highlight some of the more significant advances.

Original publication





Book title

Comprehensive Medicinal Chemistry III

Publication Date





14 - 33