Biomolecular simulation: historical picture and future perspectives.
Over the last 30 years, computation based on molecular models is playing an increasingly important role in biology, biological chemistry and biophysics. Since only a very limited number of properties of biomolecular systems are actually accessible to measurement by experimental means, computer simulation complements experiments by providing not only averages, but also distributions and time series of any definable, observable or non-observable, quantity. Biomolecular simulation may be used (i) to interpret experimental data, (ii) to provoke new experiments, (iii) to replace experiments and (iv) to protect intellectual property. Progress over the last 30 years is sketched and perspectives are outlined for the future.
van Gunsteren
Wilfred F
WF
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH-Hönggerberg, CH-8093 Zurich, Switzerland. wfvgn@igc.phys.chem.ethz.ch
Dolenc
Jozica
J
D003198:Computer Simulation / Q000266:history* / Q000639:trends*; D049673:History, 20th Century; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry / Q000378:metabolism; D011960:Receptors, Estrogen / Q000378:metabolism; D013816:Thermodynamics
D010455:Peptides; D011960:Receptors, Estrogen