Biophysical applications of molecular dynamics

✍ Scribed by H.J.C. Berendsen

• Publisher: Elsevier Science
• Year: 1987
• Tongue: English
• Weight: 1022 KB
• Volume: 44
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(87)90078-6

✦ Synopsis

A survey is given of the computer simulation method of Molecular Dynamics, as applied to complex molecular systems of biological interest. Possibilities and limitations of the method are discussed, with special emphasis on the derivation of free energy from simulations. The prediction of the free energy of binding of an inhibitor to an enzyme is discussed as an example of the application of simulation methods in the field of drug design.