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    JCC
    2002
    74views more  JCC 2002»
    Improved RGF method to find saddle points
    13 years 5 months ago
    Improved RGF method to find saddle points
    Download  www.math.uni-leipzig.de
    : The predictor-corrector method for following a reduced gradient (RGF) to determine saddle points [Quapp, W. et al., J Comput Chem 1998, 19, 1087] is further accelerated by a modi...
    Michael Hirsch, Wolfgang Quapp
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    JCC
    1998
    71views more  JCC 1998»
    Docking small ligands in flexible binding sites
    13 years 5 months ago
    Docking small ligands in flexible binding sites
    Download  www.biochem-caflisch.unizh.ch
    : A novel procedure for docking ligands in a flexible binding site is presented. It relies on conjugate gradient minimization, during which nonbonded interactions are gradually swi...
    Joannis Apostolakis, Andreas Plückthun, Amede...
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