Biomolecular modeling: Goals, problems, perspectives. Export

@article{citeulike:1118797, abstract = {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 is actually accessible to measurement by experimental means, computer simulation can complement experiment by providing not only averages, but also distributions and time series of any definable quantity, for example, conformational distributions or interactions between parts of systems. Present day biomolecular modeling is limited in its application by four main problems: 1) the force-field problem, 2) the search (sampling) problem, 3) the ensemble (sampling) problem, and 4) the experimental problem. These four problems are discussed and illustrated by practical examples. Perspectives are also outlined for pushing forward the limitations of biomolecular modeling.}, address = {Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zurich, Switzerland. wfvgn@igc.phys.chem.ethz.ch}, author = {van Gunsteren, Wilfred F. and Bakowies, Dirk and Baron, Riccardo and Chandrasekhar, Indira and Christen, Markus and Daura, Xavier and Gee, Peter and Geerke, Daan P. and Gl\"{a}ttli, Alice and H\"{u}nenberger, Philippe H. and Kastenholz, Mika A. and Oostenbrink, Chris and Schenk, Merijn and Trzesniak, Daniel and van der Vegt, Nico F. and Yu, Haibo B.}, citeulike-article-id = {1118797}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/anie.200502655}, citeulike-linkout-1 = {http://view.ncbi.nlm.nih.gov/pubmed/16761306}, citeulike-linkout-2 = {http://www.hubmed.org/display.cgi?uids=16761306}, day = {19}, doi = {10.1002/anie.200502655}, issn = {1433-7851}, journal = {Angewandte Chemie (International ed. in English)}, keywords = {md, modeling}, month = {June}, number = {25}, pages = {4064--4092}, posted-at = {2009-10-31 15:38:20}, priority = {2}, title = {Biomolecular modeling: Goals, problems, perspectives.}, url = {http://dx.doi.org/10.1002/anie.200502655}, volume = {45}, year = {2006} }

TY - JOUR ID - citeulike:1118797 L3 - citeulike-article-id:1118797 N2 - 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 is actually accessible to measurement by experimental means, computer simulation can complement experiment by providing not only averages, but also distributions and time series of any definable quantity, for example, conformational distributions or interactions between parts of systems. Present day biomolecular modeling is limited in its application by four main problems: 1) the force-field problem, 2) the search (sampling) problem, 3) the ensemble (sampling) problem, and 4) the experimental problem. These four problems are discussed and illustrated by practical examples. Perspectives are also outlined for pushing forward the limitations of biomolecular modeling. IS - 25 JF - Angewandte Chemie (International ed. in English) SN - 1433-7851 AD - Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zurich, Switzerland. wfvgn@igc.phys.chem.ethz.ch EP - 4092 TI - Biomolecular modeling: Goals, problems, perspectives. VL - 45 SP - 4064 KW - md KW - modeling AU - van Gunsteren, Wilfred AU - Bakowies, Dirk AU - Baron, Riccardo AU - Chandrasekhar, Indira AU - Christen, Markus AU - Daura, Xavier AU - Gee, Peter AU - Geerke, Daan AU - Glättli, Alice AU - Hünenberger, Philippe AU - Kastenholz, Mika AU - Oostenbrink, Chris AU - Schenk, Merijn AU - Trzesniak, Daniel AU - van der Vegt, Nico AU - Yu, Haibo PY - 2006/06/19/ UR - http://dx.doi.org/10.1002/anie.200502655 ER -