From owner-chemistry@ccl.net Sat May 16 16:22:01 2009
From: "Roland Dunbrack roland.dunbrack(~)fccc.edu" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL: SCWRL4 Released -- Improved protein side-chain conformation prediction
Message-Id: <-39334-090515140542-19135-JH3ViYX49Az0eg99s7Pkgw^-^server.ccl.net>
X-Original-From: "Roland  Dunbrack" <roland.dunbrack-*-fccc.edu>
Date: Fri, 15 May 2009 14:05:38 -0400


Sent to CCL by: "Roland  Dunbrack" [roland.dunbrack^fccc.edu]

Dear colleague,

We are releasing SCWRL4.0, a new version of our side-chain conformation prediction software.

SCWRL4 is more accurate than SCWRL3 and has a number of improvements:
-- a new backbone-dependent rotamer library with more detailed treatment of non-rotameric degrees of freedom (Asx, Glx, aromatics)
-- a hydrogen bonding function
-- a soft van der Waals energy term
-- a tree decomposition algorithm that enables solving problems with a longer-range energy function and more conformations
-- a heuristic algorithm for simplifying and solving dense graphs
-- sampling about rotameric conformations ("sub-rotamers")
-- optonally solving the prediction problem within the crystal
-- rigorously evaluated 

The paper is in press: Krivov, Shapovalov, and Dunbrack. Proteins: Structure, Function, Bioinformatics, 2009.

SCWRL4 is available for both Windows and Linux.

Users at non-profit institutions may register for a license at this web address:

     http://dunbrack.fccc.edu/scwrl4

Users at commercial institutions should contact Roland.Dunbrack__fccc.edu for commercial licensing information.

Best wishes,

Roland Dunbrack
Fox Chase Cancer Center
Philadelphia PA 19111
http://dunbrack.fccc.edu