Biomolecular Modeling: Goals, Problems, Perspectives (pages 4064–4092)
Wilfred F. van Gunsteren, Dirk Bakowies, Riccardo Baron, Indira Chandrasekhar, Markus Christen, Xavier Daura, Peter Gee, Daan P. Geerke, Alice Glättli, Philippe H. Hünenberger, Mika A. Kastenholz, Chris Oostenbrink, Merijn Schenk, Daniel Trzesniak, Nico F. A. van der Vegt and Haibo B. Yu
Article first published online: 8 JUN 2006 | DOI: 10.1002/anie.200502655
Present day biomolecular modeling is limited in its application by four main problems: 1) the force-field problem, 2) the search problem, 3) the ensemble problem, and 4) the experimental problem. These four problems are discussed in this Review by using practical examples, and perspectives are outlined for overcoming the limitations of biomolecular modeling.