ADL: New resources available: Hydrated Docking and AutoDockZN forcefields

Stefano Forli forli at scripps.edu
Fri Jan 23 11:58:18 PST 2015


Hi all,

we updated the Autodock Resources page:
  http://autodock.scripps.edu/resources
to include the new extensions we developed for the AutoDock forcefield.

=============================================
"A Force Field with Discrete Displaceable Waters and Desolvation Entropy for Hydrated
Ligand Docking"
http://pubs.acs.org/doi/abs/10.1021/jm2005145

A method for predicting water contributions to docking of small molecules.
http://autodock.scripps.edu/resources/autodock-hydrated-docking
=============================================


=============================================
"AutoDock4Zn: An Improved AutoDock Force Field for Small-Molecule Docking to Zinc 
Metalloproteins"
http://pubs.acs.org/doi/abs/10.1021/ci500209e

An extension of the AutoDock forcefield with explicit parameters for zinc coordination 
geometry and interaction.
http://autodock.scripps.edu/resources/autodockzn-forcefield
=============================================

Pages include documentation, scripts and example files.
Happy dockings,


S

-- 
  Stefano Forli, PhD

  Staff Scientist
  Molecular Graphics Laboratory
  Dept. of Integrative Structural
   and Computational Biology, MB-112F
  The Scripps Research Institute
  10550  North Torrey Pines Road
  La Jolla,  CA 92037-1000,  USA.

     tel: +1 (858)784-2055
     fax: +1 (858)784-2860
     email: forli at scripps.edu
     http://www.scripps.edu/~forli/


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