From SAVARY@sc2a.unige.ch Mon May 2 09:21:58 1994 Received: from chx400.switch.ch for SAVARY@sc2a.unige.ch by www.ccl.net (8.6.4/930601.1506) id JAA08216; Mon, 2 May 1994 09:12:06 -0400 From: X400-Received: by mta chx400.switch.ch in /PRMD=switch/ADMD=arcom/C=CH/; Relayed; Mon, 2 May 1994 15:11:20 +0200 X400-Received: by /PRMD=SWITCH/ADMD=ARCOM/C=CH/; Relayed; Mon, 2 May 1994 15:10:40 +0200 X400-Received: by /PRMD=SWITCH/ADMD=ARCOM/C=CH/; Relayed; Mon, 2 May 1994 17:09:45 +0200 X400-Received: by /PRMD=SWITCH/ADMD=ARCOM/C=CH/; Relayed; Mon, 2 May 1994 17:09:36 +0200 X400-Received: by /PRMD=SWITCH/ADMD=ARCOM/C=CH/; Relayed; Mon, 2 May 1994 17:09:36 +0200 Date: Mon, 2 May 1994 17:09:36 +0200 X400-Originator: SAVARY@sc2a.unige.ch X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=SWITCH/ADMD=ARCOM/C=CH/;<01HBV8T5S9N6002QM3@sc2a.unige.c] X400-Content-Type: P2-1984 (2) Content-Identifier: csd_to_pdb ne... Alternate-Recipient: Allowed Message-ID: <01HBV8T5S9N6002QM3@sc2a.unige.ch> To: CHEMISTRY@ccl.net Subject: csd_to_pdb new version X-Envelope-to: CHEMISTRY@ccl.net X-VMS-To: IN%"CHEMISTRY@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Dear netters, As it seems that the program I made a few months ago is of some interest for lots of people and that the first version was not 100 % error free (this version is surely also not but still a bit better). I have corrected the code so that the program now reads the fdat file and produces PDB files (with .ent extension) up to 250 atoms it also makes the connectivity matrix so you can directly read it to HyperChem 3.0, or any program that lakes bond making the files produced are made with the refcode in the fdat file with 6 up to 8 characters if necesserary. The program is still not using every informations that are avalaible in the fdat file, sorry I'm not a cristallographer. Hope it will help Francois Savary P.S. : follows the C-code -------------------------------------------------------------- Francois Savary Department of Physical Chemistry University of Geneva 30, quai Ernest-Ansermet CH-1211 Geneva 4 phone : +4122 702 65 32 fax : +4122 702 65 18 e-mail : savary@sc2a.unige.ch -------------------------------------------------------------- -------------------it follows the C code of csdpdb.c--------------------- /* converter from .dat file, from CSD to .ent file Francois Savary, University of Geneva */ #include #include #include #include #include #define SQR(a) (a)*(a) FILE *open_file(char buffer[101],char type[5]); char* get_name(char text[]); char buffer[101],dumm[101],refcode[9],txtinfo[101],symetrypos[101], radiusvalue[101],nomat[250][6]; long sys,adat,nopr,nrad,nat,nsat,year,cella,cellb,cellc,cellA,cellB,cellC ,preca,precb,precc,precA,precB,precC,nline,nbat,nrfac,nrem,ndis,nerr ,nsymline,nradline,ntxtline; float x[250],y[250],z[250],rcov[250]; void ortho(float x[250],float y[250],float z[250],long cella,long cellb, long cellc,long cellA,long cellB,long cellC, long nbat); void writepdb(char nomat[250][6],float x[250],float y[250], float z[250], char refcode[9]); static char rcovlab[98][3]={ " H","H1","H2","H3","NE"," F"," O","O1","O2","O3","O4"," N", " C","C1","C2","C3","C4"," B","BE","HE","AR","CL"," S", " P","SI","KR","BR","NI","CO","SE","MN","FE","CU","AL","CR","AS","GE", " V","LI","RU","ZN","RH","GA","OS","IR","TC","RE","PD", " W","PT","MO","XE","TI"," I","NB","TA","AU","AG","MG","TE","SB","SN", " U","IN","SC","HF","AT","ZR","BI","PO","PB","TH","CD","HG","NA","LU", "TM","ER","HO","DY","TB","GD","SM"," Y","PM","ND","TH","CE","PR","LA", "CA","YB","EU","SR","BA"," K","RB","CS"}; static float rcovval[98]={ 0.32,0.32,0.32,0.32,0.71,0.72,0.73,0.73,0.73,0.73,0.73,0.75,0.77,0.77, 0.77,0.77,0.77,0.82,0.90,0.93,0.98,0.99,1.02,1.00,1.11,1.12,1.14,1.15, 1.16,1.16,1.17,1.17,1.17,1.18,1.18,1.20,1.22,1.22,1.23,1.25,1.25, 1.25,1.26,1.26,1.27,1.27,1.28,1.28,1.30,1.30,1.30,1.31,1.32,1.33, 1.34,1.34,1.34,1.34,1.36,1.36,1.40,1.41,1.42,1.44,1.44,1.44,1.45, 1.45,1.46,1.46,1.47,1.48,1.48,1.49,1.54,1.56,1.56,1.57,1.58,1.59, 1.59,1.61,1.62,1.62,1.63,1.64,1.65,1.65,1.65,1.69,1.74,1.74,1.85, 1.91,1.98,2.03,2.16,2.35}; void main(void) { register int i,j,k; char blank[21]; FILE *inp; strcpy(buffer,get_name("nom input file : ")); inp=open_file(buffer,"r"); strcpy(blank," "); while (fgets(buffer,100,inp)) { sscanf(buffer,"%1c",dumm); if(!(strncmp(dumm,"#",1))) { sscanf(buffer+1,"%8c",refcode); sscanf(buffer+9,"%1c",dumm); sscanf(dumm,"%ld",&sys);strcpy(dumm,blank); sscanf(buffer+11,"%6c",dumm); sscanf(dumm,"%ld",&adat);strcpy(dumm,blank); sscanf(buffer+26,"%3c",dumm); sscanf(dumm,"%ld",&nrfac);strcpy(dumm,blank); sscanf(buffer+29,"%3c",dumm); sscanf(dumm,"%ld",&nrem);strcpy(dumm,blank); sscanf(buffer+32,"%3c",dumm); sscanf(dumm,"%ld",&ndis);strcpy(dumm,blank); sscanf(buffer+35,"%3c",dumm); sscanf(dumm,"%ld",&nerr);strcpy(dumm,blank); sscanf(buffer+38,"%3c",dumm); sscanf(dumm,"%ld",&nopr);strcpy(dumm,blank); sscanf(buffer+41,"%3c",dumm); sscanf(dumm,"%ld",&nrad);strcpy(dumm,blank); sscanf(buffer+44,"%3c",dumm); sscanf(dumm,"%ld",&nat);strcpy(dumm,blank); sscanf(buffer+47,"%3c",dumm); sscanf(dumm,"%ld",&nsat);strcpy(dumm,blank); sscanf(buffer+78,"%2c",dumm); sscanf(dumm,"%ld",&year);strcpy(dumm,blank); fgets(buffer,100,inp); sscanf(buffer,"%6c",dumm); sscanf(dumm,"%ld",&cella);strcpy(dumm,blank); sscanf(buffer+6,"%6c",dumm); sscanf(dumm,"%ld",&cellb);strcpy(dumm,blank); sscanf(buffer+12,"%6c",dumm); sscanf(dumm,"%ld",&cellc);strcpy(dumm,blank); sscanf(buffer+18,"%6c",dumm); sscanf(dumm,"%ld",&cellA);strcpy(dumm,blank); sscanf(buffer+24,"%6c",dumm); sscanf(dumm,"%ld",&cellB);strcpy(dumm,blank); sscanf(buffer+30,"%6c",dumm); sscanf(dumm,"%ld",&cellC);strcpy(dumm,blank); sscanf(buffer+36,"%1c",dumm); sscanf(dumm,"%d",&preca);strcpy(dumm,blank); sscanf(buffer+37,"%1c",dumm); sscanf(dumm,"%d",&precb);strcpy(dumm,blank); sscanf(buffer+38,"%1c",dumm); sscanf(dumm,"%d",&precc);strcpy(dumm,blank); sscanf(buffer+39,"%1c",dumm); sscanf(dumm,"%d",&precA);strcpy(dumm,blank); sscanf(buffer+40,"%1c",dumm); sscanf(dumm,"%d",&precB);strcpy(dumm,blank); sscanf(buffer+41,"%1c",dumm); sscanf(dumm,"%d",&precC);strcpy(dumm,blank); nline=(nrfac+nrem+ndis+nerr) %80; if (nline !=0) {ntxtline=(nrfac+nrem+ndis+nerr) / 80 +1;} else {ntxtline=(nrfac+nrem+ndis+nerr) / 80;}; for (i=0;i4) strcpy(nom+4,"\0"); fprintf(out,"ATOM %4d %4s NUL 0 %8.3f%8.3f%8.3f\n", i+1,nom,x[i],y[i],z[i]); j=0; while (1) { if (strstr(nom,rcovlab[j])) { rcov[i]=rcovval[j]; break; } j++; } } for (i=0;i X400-Received: by mta chx400.switch.ch in /PRMD=switch/ADMD=arcom/C=CH/; Relayed; Mon, 2 May 1994 17:34:38 +0200 X400-Received: by /PRMD=SWITCH/ADMD=ARCOM/C=CH/; Relayed; Mon, 2 May 1994 17:33:40 +0200 X400-Received: by /PRMD=SWITCH/ADMD=ARCOM/C=CH/; Relayed; Mon, 2 May 1994 19:32:55 +0200 X400-Received: by /PRMD=SWITCH/ADMD=ARCOM/C=CH/; Relayed; Mon, 2 May 1994 19:32:48 +0200 X400-Received: by /PRMD=SWITCH/ADMD=ARCOM/C=CH/; Relayed; Mon, 2 May 1994 19:32:48 +0200 Date: Mon, 2 May 1994 19:32:48 +0200 X400-Originator: SAVARY@sc2a.unige.ch X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=SWITCH/ADMD=ARCOM/C=CH/;<01HBVEA97F8I003CX6@sc2a.unige.c] X400-Content-Type: P2-1984 (2) Content-Identifier: csd_to_pdb re... Alternate-Recipient: Allowed Message-ID: <01HBVEA97F8I003CX6@sc2a.unige.ch> To: CHEMISTRY@ccl.net Subject: csd_to_pdb renew version X-Envelope-to: CHEMISTRY@ccl.net X-VMS-To: IN%"CHEMISTRY@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Dear netters, Sorry to bother you, I did include a wrong code of csdpdb.c, oops!, the one I send works but does not skip molecules with no coordinates, that one does. See you Francois Savary -------------------------------------------------------------- Francois Savary Department of Physical Chemistry University of Geneva 30, quai Ernest-Ansermet CH-1211 Geneva 4 phone : +4122 702 65 32 fax : +4122 702 65 18 e-mail : savary@sc2a.unige.ch -------------------------------------------------------------- --------------------ultimate version------------------------- /* converter from .dat file, from CSD to .ent file Francois Savary, University of Geneva */ #include #include #include #include #include #define SQR(a) (a)*(a) FILE *open_file(char buffer[101],char type[5]); char* get_name(char text[]); char buffer[101],dumm[101],refcode[9],txtinfo[101],symetrypos[101], radiusvalue[101],nomat[250][6]; long sys,adat,nopr,nrad,nat,nsat,year,cella,cellb,cellc,cellA,cellB,cellC ,preca,precb,precc,precA,precB,precC,nline,nbat,nrfac,nrem,ndis,nerr ,nsymline,nradline,ntxtline; float x[250],y[250],z[250],rcov[250]; void ortho(float x[250],float y[250],float z[250],long cella,long cellb, long cellc,long cellA,long cellB,long cellC, long nbat); void writepdb(char nomat[250][6],float x[250],float y[250], float z[250], char refcode[9]); static char rcovlab[98][3]={ " H","H1","H2","H3","NE"," F"," O","O1","O2","O3","O4"," N", " C","C1","C2","C3","C4"," B","BE","HE","AR","CL"," S", " P","SI","KR","BR","NI","CO","SE","MN","FE","CU","AL","CR","AS","GE", " V","LI","RU","ZN","RH","GA","OS","IR","TC","RE","PD", " W","PT","MO","XE","TI"," I","NB","TA","AU","AG","MG","TE","SB","SN", " U","IN","SC","HF","AT","ZR","BI","PO","PB","TH","CD","HG","NA","LU", "TM","ER","HO","DY","TB","GD","SM"," Y","PM","ND","TH","CE","PR","LA", "CA","YB","EU","SR","BA"," K","RB","CS"}; static float rcovval[98]={ 0.32,0.32,0.32,0.32,0.71,0.72,0.73,0.73,0.73,0.73,0.73,0.75,0.77,0.77, 0.77,0.77,0.77,0.82,0.90,0.93,0.98,0.99,1.02,1.00,1.11,1.12,1.14,1.15, 1.16,1.16,1.17,1.17,1.17,1.18,1.18,1.20,1.22,1.22,1.23,1.25,1.25, 1.25,1.26,1.26,1.27,1.27,1.28,1.28,1.30,1.30,1.30,1.31,1.32,1.33, 1.34,1.34,1.34,1.34,1.36,1.36,1.40,1.41,1.42,1.44,1.44,1.44,1.45, 1.45,1.46,1.46,1.47,1.48,1.48,1.49,1.54,1.56,1.56,1.57,1.58,1.59, 1.59,1.61,1.62,1.62,1.63,1.64,1.65,1.65,1.65,1.69,1.74,1.74,1.85, 1.91,1.98,2.03,2.16,2.35}; void main(void) { register int i,j,k; char blank[21]; FILE *inp; strcpy(buffer,get_name("nom input file : ")); inp=open_file(buffer,"r"); strcpy(blank," "); while (fgets(buffer,100,inp)) { sscanf(buffer,"%1c",dumm); if(!(strncmp(dumm,"#",1))) { sscanf(buffer+1,"%8c",refcode); sscanf(buffer+9,"%1c",dumm); sscanf(dumm,"%ld",&sys);strcpy(dumm,blank); sscanf(buffer+11,"%6c",dumm); sscanf(dumm,"%ld",&adat);strcpy(dumm,blank); sscanf(buffer+26,"%3c",dumm); sscanf(dumm,"%ld",&nrfac);strcpy(dumm,blank); sscanf(buffer+29,"%3c",dumm); sscanf(dumm,"%ld",&nrem);strcpy(dumm,blank); sscanf(buffer+32,"%3c",dumm); sscanf(dumm,"%ld",&ndis);strcpy(dumm,blank); sscanf(buffer+35,"%3c",dumm); sscanf(dumm,"%ld",&nerr);strcpy(dumm,blank); sscanf(buffer+38,"%3c",dumm); sscanf(dumm,"%ld",&nopr);strcpy(dumm,blank); sscanf(buffer+41,"%3c",dumm); sscanf(dumm,"%ld",&nrad);strcpy(dumm,blank); sscanf(buffer+44,"%3c",dumm); sscanf(dumm,"%ld",&nat);strcpy(dumm,blank); sscanf(buffer+47,"%3c",dumm); sscanf(dumm,"%ld",&nsat);strcpy(dumm,blank); sscanf(buffer+78,"%2c",dumm); sscanf(dumm,"%ld",&year);strcpy(dumm,blank); fgets(buffer,100,inp); sscanf(buffer,"%6c",dumm); sscanf(dumm,"%ld",&cella);strcpy(dumm,blank); sscanf(buffer+6,"%6c",dumm); sscanf(dumm,"%ld",&cellb);strcpy(dumm,blank); sscanf(buffer+12,"%6c",dumm); sscanf(dumm,"%ld",&cellc);strcpy(dumm,blank); sscanf(buffer+18,"%6c",dumm); sscanf(dumm,"%ld",&cellA);strcpy(dumm,blank); sscanf(buffer+24,"%6c",dumm); sscanf(dumm,"%ld",&cellB);strcpy(dumm,blank); sscanf(buffer+30,"%6c",dumm); sscanf(dumm,"%ld",&cellC);strcpy(dumm,blank); sscanf(buffer+36,"%1c",dumm); sscanf(dumm,"%d",&preca);strcpy(dumm,blank); sscanf(buffer+37,"%1c",dumm); sscanf(dumm,"%d",&precb);strcpy(dumm,blank); sscanf(buffer+38,"%1c",dumm); sscanf(dumm,"%d",&precc);strcpy(dumm,blank); sscanf(buffer+39,"%1c",dumm); sscanf(dumm,"%d",&precA);strcpy(dumm,blank); sscanf(buffer+40,"%1c",dumm); sscanf(dumm,"%d",&precB);strcpy(dumm,blank); sscanf(buffer+41,"%1c",dumm); sscanf(dumm,"%d",&precC);strcpy(dumm,blank); nline=(nrfac+nrem+ndis+nerr) %80; if (nline !=0) {ntxtline=(nrfac+nrem+ndis+nerr) / 80 +1;} else {ntxtline=(nrfac+nrem+ndis+nerr) / 80;}; for (i=0;i4) strcpy(nom+4,"\0"); fprintf(out,"ATOM %4d %4s NUL 0 %8.3f%8.3f%8.3f\n", i+1,nom,x[i],y[i],z[i]); j=0; while (1) { if (strstr(nom,rcovlab[j])) { rcov[i]=rcovval[j]; break; } j++; } } for (i=0;i To: chemistry@ccl.net Subject: Summary: conformational search Dear Netter: Here comes the summray to my question about conformational search . Thanks everyone for the help. Chris Chen ----------------------- Original Question ----------------------------- >From chen@agouron.com Thu Apr 21 01:31:48 1994 Subject: sysmatic conf. search and MC conf. search Dear netters: Can someone recommand me some papers which evulate different conformational search methods, namely systematic conformational search and Monta Carlo conformational search? Thanks in advance Chris Chen chen@agouron.com San Diego -- the finest city in the States ----------------------- Summary of Answers ----------------------------- From: wolf@molout.tutkie.tut.ac.jp (Wolf-D. Ihlenfeldt) I think there was some review by Willet et al., J.Chem.Inf.Comput.Sci, 1994, 34 WDI ------------------------------------------------------------------------ From: m.langoor@ams.chem.ruu.nl I have seen a very recent paper on complete conformational searching in MM-calculations compared with other methods. In its introduction it discusses a lot of other techniques (like MC, MD, grid search) and gives references for them. I think it might be useful for you. The reference is: F. Villamagna and M. A. Whitehead J. Chem. Soc. Faraday Trans., 90(1), 1994, pp. 47-54 Marcel Langoor. Ing. M.H. Langoor Analytical Molecular Spectrometry Utrecht University P.O. Box 80083 3508 TB Utrecht The Netherlands tel. +31 - 30 - 536811 fax +31 - 30 - 518219 email: M.Langoor@ams.chem.ruu.nl ------------------------------------------------------------------------ From: robby@frodo.ciam.unibo.it (Roberto Maiani) About your problems you can see: JACS 1990 (112) 1419-1427 Macromolecules 1984 (17) 2044-2050 You can see also some articles published on "Reviews on Computational Chemistry" Roberto Maiani ------------------------------------------------------------------------ From: osawa@cochem.tutkie.tut.ac.jp (Eiji Osawa) I cannot overlook your message, because this is my field. The following paper (of my own) discusses the point you are looking for: H. Goto and E. Osawa, J. Chem. Soc., Perkin Trans. 2, 1993, 187-198. Our point is that Monte Carlo conformation search can be inefficient when high energy conformers are inherently more populated than the low energy ones, which is actually the case for n-alkanes. because systematic search explodes quickly under the heavy increase in computer time, it must be efficient in the point that it should have some means to direct the space search always to low-energy region. More details are in that paper. Good luck! Eiji Osawa /********************************************************* * Eiji Osawa * * Department of Knowledge-based Information Engineering * * Toyohashi University of Technology * * Aichi 441, Japan * * Phone: x-81-532-47-0111(ex. 853) * * FAX: x-81-532-48-5588 * * E-mail: osawa@cochem.tutkie.tut.ac.jp * *********************************************************/ ------------------------------------------------------------------------ From: adit@Kodak.COM (Adi Treasurywala) Chris, My group and I have spent the been involved in a systematic survey of the applicability of the different methods of conformational analysis of small molecules for several years now. We have published two papers on teh subject using a standard set of molecules that will be applied to all of the methods in J Compu Chem. More work has of course been completed and I would be happy to discuss it with you on the phone if you are interested. If you get other responses please let me know. I would be interested in making sure that I have an up-to-date collection of references of others' work in this area. Adi M Treasurywala,Sterling Winthrop Inc,1250 South Collegeville Road, PO Box 5000, Collegeville, PA 19426-0900,Voice (215)983-6610 FAX (215)983-5559, INTERNET adit@kodak.com ------------------------------------------------------------------------ From: burkhart@goodyear.com (Craig W. Burkhart) Almost any paper on rotational isomeric state (RIS) analyses by Paul Flory and his coworkers would fit the bill. They were pioneers in this form of work... Craig W. Burkhart, Ph.D. Senior Research Chemist E-mail: cburkhart@goodyear.com The Goodyear Tire & Rubber Co. Fone: 216.796.3163 Research Center Fax: 216.796.3304 142 Goodyear Boulevard Akron, OH 44305 -------------------------------------------------------------------------- From: Lipkowitz Chris, I had that same question several years ago...along with many others...so, Don Boyd and I started a review series to answer such questions. The answer to your question is: Andrew Leach, "A Survey of Methods for Searching the Conformational Space of Small and Medium Sized Molecules" in Reviews in Computational Chemistry, Volume 2, VCH Publishers, 1991. Also see: H.A. Scheraga, "Predicting Three-Dimensional Structures of Oligopeptides" in Volume 3 of that series. Both are complete tutorials that will help you. Kenny. ------------------------------------------------------------------------ From: "Gregory L. Durst - DowElanco R&D" The 2 *reviews* I'm aware of on conformational search are: A. Howard & P. Kollman, J. Med. Chem., v31,(9), (1988), 1669. A. Leach in "Reviews in Computational Chemistry Vol.2" eds Boyd & Lipkowitz, VCH Inc., NY, (1991), pp1-55. Other papers on conformational searching possibly of interest: M. Saunders, JACS, 109, (1987), 3150. D. Ferguson & D. Raber, JACS, 111, (1989), 4371. G. Chang, W. Guida & C. Still, JACS, 111, (1989), 4379 T. Perkins & D. Barlow, J. Mol. Graphics, 8, (1990), 156. M. Saunders et al, JACS, 112, (1990), 1419. Hope this leads you to where you want to go! Greg +-----------------------------------------------------------------------+ | Gregory L. Durst Computational Chemistry | | phone: 317/337-3413 DowElanco R&D | | email: gdurst@dowelanco.com 9330 Zionsville Rd. Bldg 306/D2 | | Indianapolis, IN 46268 USA | +-----------------------------------------------------------------------+ -------------------------------------------------------------------------- From: R.G.A. Bone J. Med. Chem., 31, 1831, (1988) Chapter 1 of 'Reviews in Computational Chemistry, II', Ed. Lipkowitz and Boyd. RGAB R. G. A. Bone. Molecular Research Institute, 845 Page Mill Road, Palo Alto, CA 94304-1011, U.S.A. Tel. +1 (415) 424 9924 x110 FAX +1 (415) 424 9501 E-mail rgab@purisima.molres.org --------------------------------------------------------------------- From: Thomas Weimar hi chris, i can only point out some papers wich deal with monte-carlo simulations on oligosaccharides. have a look at " Peters, et al., Carbohydr. Res. 238, 49-73, 1993. this paper compares monte carlo vs. systematic conf. search. the same monte carlo approach is used in "Stuike-Prill & Meyer, Eur. J. Biochem., 194, 903 -919, 1991. but thei program (GEGOP) is also able to calculate peptide or proteins. hope that helps thomas --------------------------------------------------------- * Thomas Weimar (Ph. D.) voice: 604 291 5650 * * Department of Chemistry fax : 604 291 3765 * * Simon Fraser University * * Burnaby, B.C. * * V5A 1S6, Canada e-mail: thomas_weimar@sfu.ca * --------------------------------------------------------- ---------------------------------------------------------------------- From: Max Vasquez To: chen@agouron.com Dear Chris, the "classical" test paper is by Saunders and co-workers; this appeared in JACS 112, 1419-1427 (1990). The authors compare several MC methods, MD, DG, and systematic approaches to the conformational analysis of a cyclic hydrocarbon. You may also want to take a look at Goodman & Still in J. Comp. Chem. 12, 110 (1991), Judson et al. J. Comp. Chem. 14, 1407 (1993), and McGarrah et al J. Comp. Chem. 14, 1385 (1993). The last two compare systematic with "genetic algorithm" (GA) approaches. There was another paper in J. Comp. Chem. in 92 or so, I believe by a group in Germany or Switzerland, which also addresses some of these issues -- I do not recall the reference for that one. ======================================== Max Vasquez, PhD Protein Design Labs, Inc. 2375 Garcia Ave. Mountain View CA 94043 Phone (415) 903 3744 FAX (415) 903 3730 e-Mail wk01189 @ worldlink.com ======================================== From jkshin@radon.sait.samsung.co.kr Mon May 2 21:22:05 1994 Received: from han.hana.nm.kr for jkshin@radon.sait.samsung.co.kr by www.ccl.net (8.6.4/930601.1506) id UAA15346; Mon, 2 May 1994 20:49:02 -0400 Received: from (saitgw.sait.samsung.co.kr) by han.hana.nm.kr (4.1/KUM-0.1) id AA22540; Tue, 3 May 94 09:45:19 KST Received: from radon.sait.samsung.co.kr by (4.1/SMI-4.1) id AA14779; Tue, 3 May 94 09:51:07 KST Received: by radon.sait.samsung.co.kr (931110.SGI/920502.SGI) for @saitgw.sait.samsung.co.kr:chemistry@ccl.net id AA01388; Tue, 3 May 94 09:48:54 +0900 Date: Tue, 3 May 94 09:48:54 +0900 From: jkshin@radon.sait.samsung.co.kr (Jaikwang Shin) Message-Id: <9405030048.AA01388@radon.sait.samsung.co.kr> To: chemistry@ccl.net Subject: Resins data base: Dear Netters: I would like to know if there is any commertial or public data base of resins. If yes, how can I reach there? Thanks in advance Jai K. Shin Email: jkshin@radon.sait.samsung.co.kr