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BMCBI
2006
84views more  BMCBI 2006»
13 years 11 months ago
Representation of target-bound drugs by computed conformers: implications for conformational libraries
Background: The increasing number of known protein structures provides valuable information about pharmaceutical targets. Drug binding sites are identifiable and suitable lead com...
Stefan Günther, Christian Senger, Elke Michal...
BMCBI
2008
146views more  BMCBI 2008»
13 years 11 months ago
Can molecular dynamics simulations help in discriminating correct from erroneous protein 3D models?
Background: Recent approaches for predicting the three-dimensional (3D) structure of proteins such as de novo or fold recognition methods mostly rely on simplified energy potentia...
Jean-François Taly, Antoine Marin, Jean-Fra...
BMCBI
2010
117views more  BMCBI 2010»
13 years 11 months ago
Beyond rotamers: a generative, probabilistic model of side chains in proteins
Background: Accurately covering the conformational space of amino acid side chains is essential for important applications such as protein design, docking and high resolution stru...
Tim Harder, Wouter Boomsma, Martin Paluszewski, Je...