From mcblab43@leonis.nus.sg Fri Apr 7 04:57:33 1995 Received: from sable.nus.sg for mcblab43@leonis.nus.sg by www.ccl.net (8.6.10/930601.1506) id EAA14649; Fri, 7 Apr 1995 04:47:32 -0400 Received: from leonis.nus.sg (mcblab43@leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.6.9/8.6.9) with ESMTP id QAA02411 for ; Fri, 7 Apr 1995 16:48:12 +0800 Received: (from mcblab43@localhost) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) id QAA16088; Fri, 7 Apr 1995 16:41:32 +0800 Date: Fri, 7 Apr 1995 16:41:31 +0800 (SST) From: Raistlin Majere To: chemistry@ccl.net Subject: Packages for short peptide chains Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, A few weeks ago I posted the following question: Anyone knows if there are good packages that use genetic algorithms or simulated annealing to determine minimum structures of small molecules (ex: short peptide chains)? I will post a summary of relevant replies. Unfortunately I did not receive many replies. However, I would like to thank all those who have so kindly replied my question :) ***** Message 1 From: bernhard@F3.telekurs.ch (Bernhard Pabsch - Telekurs AG - FLCI) Hi, did you check out PEACS from the vanGunsteren (GROMOS) group? They also hold another new algorithm which uses a list of visited conformational places. Both are quite powerful new algorithms. Cheers Bernhard Anton Pabsch Tel: +41 (0) 1 279 23 02 ***** Message 2 From: jaeger@3dp.com (Ed Jaeger) In my previous position at Sterling Winthrop, I developed GA drivers to both SYBYL and MACROMODEL's BATCHMIN to do conformational analysis of small molecules. I unfortunately do not have access to either of these commercial modeling packages and hence I cannot provide you with any specific solution but I can say that it has been done. I look forward to other relevant responses. Ed Jaeger 3-Dimensional Pharmaceuticals, Inc. ph:610-458-6052 jaeger@3dp.com 665 Stockton Drive, Suite 104, Exton, PA 19341 fx:610-458-8249 ***** Message 3 From: polowin@hyper.hyper.com (Joel Polowin) > Anyone knows if there are good packages that use genetic algorithms or > simulated annealing to determine minimum structures of small molecules > (ex: short peptide chains)? I will post a summary of relevant replies. Our HyperChem software does simulated annealing; it also includes drawing functions specifically for contruction of peptide chains. The conformational search module of ChemPlus might also be useful for determining minimum structures of such molecules; it works by torsional variations. Regards, Joel ***** Message 4 From: hcj@mazda.wavefun.com (Harry C. Johnson) Spartan 4.0 from Wavefunction Inc. has four new conformational analysis methods, including a genetic algorithm and a Monte Carlo approach. For more information about Spartan, check out our web page at http://wavefun.com. -Harry Best Regards, Loh Chang Shiung, ~{B^UBP[~} Internet e-mail: mcblab43@leonis.nus.sg Centre for Natural Products Research, Contact no.: (65) 772 6872 National University of Singapore. (65) 772 7816