From chemistry-request %-% at %-% www.ccl.net Fri Feb 5 14:20:06 1999 Received: from aims.pdl.com (aims.pdl.com [198.93.156.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA10230 Fri, 5 Feb 1999 14:20:04 -0500 (EST) Received: from nastagate (198.93.157.7) by aims.pdl.com with SMTP (Eudora Internet Mail Server 1.3.1); Fri, 5 Feb 1999 11:18:38 -0800 From: MVasquez-: at :-pdl.com (Max Vasquez) To: CHEMISTRY -x- at -x- www.ccl.net Date: Fri, 5 Feb 1999 10:17:18 -0800 Subject: Re: CCL:Histogram method, redux (fwd) Message-ID: References: Organization: Protein Design Labs, Inc. MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Content-ID: X-Gateway: NASTA Gate 2.0 for FirstClass(R) stewart %-% at %-% uga.edu writes: >Here are some references to early papers describing the multicanonical >method: > B. Berg and T. Neuhaus, Phys. Lett. B267, 249 (1991). > B. Berg and T. Neuhaus, Phys. Rev. Lett. 68, 9 (1992). > B. Berg, U. Hansmann and T. Neuhaus, Z. Phys. B90, 229 (1993). > W. Janke, B. Berg and M. Katoot, Nucl. Phys. B382, 649 (1992). >There have been more recent papers, but these should be enough to give >you >a feel for the method and decide if it will meets your needs. Hansmann has applied the multicanonical method to study folding of atomistic models of relatively short peptides; see J. Phys. Chem. B 102, 653-656 (1998) for a recent reference, and J. Comp. Chem. 14, 1333-1338 (1993) for one of the first (if not *the* first) applications of multicanonical methods to protein/peptide folding. The work of Hao and Scheraga with lattice models of proteins is also worth checking (note that they call the procedure "entropy sampling", but this is equivalent to multicanonical); see for example, J. Phys. Chem. 98, 4940-4948 (1994). *********************************** Max Vasquez Protein Design Labs, Inc. (510) 574-1477 (510) 574 1500 (FAX)