TY - JOUR
T1 - Biomolecular modeling: Goals, problems, perspectives
AU - van Gunsteren, W.F.
AU - Bakowies, D.
AU - Baron, R.
AU - Chandrasekhar, I.
AU - Christen, M.
AU - Daura, X.
AU - Gee, P.
AU - Geerke, D.P.
AU - Glattli, A.
AU - Hunenberger, P.H.
AU - Kastenholz, M.
AU - Oostenbrink, C.
AU - Schenk, M.
AU - Trzesniak, D.
AU - van der Vegt, N.F.A.
AU - Yu, H.B.
PY - 2006
Y1 - 2006
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. © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.
AB - 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. © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.
U2 - 10.1002/anie.200502655
DO - 10.1002/anie.200502655
M3 - Article
SN - 0570-0833
VL - 45
SP - 4064
EP - 4092
JO - Angewandte Chemie International Edition in English
JF - Angewandte Chemie International Edition in English
IS - 25
ER -