From janr@tiger.chem.uw.edu.pl Thu Jun 6 08:52:04 1996 Received: from tiger.chem.uw.edu.pl for janr@tiger.chem.uw.edu.pl by www.ccl.net (8.7.5/950822.1) id IAA21394; Thu, 6 Jun 1996 08:17:10 -0400 (EDT) Received: by tiger.chem.uw.edu.pl (AIX 3.2/UCB 5.64/4.03) id AA25074; Thu, 6 Jun 1996 14:16:32 +0200 Date: Thu, 6 Jun 1996 14:16:32 +0200 From: janr@tiger.chem.uw.edu.pl (Jan Radomski) Message-Id: <9606061216.AA25074@tiger.chem.uw.edu.pl> To: CHEMISTRY@www.ccl.net Subject: Q: how to quickly superimpose two conformers of the same molecule in Sybyl? Cc: janr@tiger.chem.uw.edu.pl Dear Netters, is there any way to quickly superimpose two conformers of the same molecule in Sybyl in a smiliar way Biosym is using in their InsightII package? That is w_i_t_h_o_u_t the need of user marking each atom pair of interest (which is obviously quite a hassle without any need in case of the same molecule). Thank you, Jan Radomski From bioinfo.ernet.in!urmila@bioinfo.ernet.in Thu Jun 6 10:52:04 1996 Received: from sangam.ncst.ernet.in for bioinfo.ernet.in!urmila@bioinfo.ernet.in by www.ccl.net (8.7.5/950822.1) id KAA22051; Thu, 6 Jun 1996 10:03:19 -0400 (EDT) Received: from bioinfo.UUCP (uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id TAA08380 for chemistry@www.ccl.net; Thu, 6 Jun 1996 19:36:26 +0530 Received: from bioinfo.UUCP by iucaa (4.1/SMI-4.1) id AA14754; Thu, 6 Jun 96 13:16:13+050 Received: by (5.x/SMI-SVR4) id AA03978; Thu, 6 Jun 1996 13:05:30 -0500 Date: Thu, 6 Jun 1996 23:05:29 +0500 (GMT-5) From: "Ms. Urmila Kulkarni Kale" To: chemistry@www.ccl.net Subject: MD for peptides attached to surface.. Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, I am interested in performing a md simuation of a small peptide which is attached to the solid surface. Can I do this? if yes, how? Is there any package which allows to do this. I am using Biosym. Thanking you in advance, Urmila ********************************************************************* Ms. Urmila Kulkarni-Kale Bioinformatics Centre, Information Scientist University of Pune, urmila@bioinfo.ernet.in Pune 411007, India tel : +91 212 350195 fax : 212 330087 ********************************************************************* From owner-chemistry@ccl.net Thu Jun 6 13:52:07 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id NAA22983; Thu, 6 Jun 1996 13:41:49 -0400 (EDT) Received: from arl-img-3.compuserve.com for 104231.3155@compuserve.com by bedrock.ccl.net (8.7.5/950822.1) id NAA25896; Thu, 6 Jun 1996 13:41:48 -0400 (EDT) Received: by arl-img-3.compuserve.com (8.6.10/5.950515) id NAA01972; Thu, 6 Jun 1996 13:41:18 -0400 Date: Thu, 6 Jun 1996 13:40:01 -0400 From: "Julie M. Desrosiers" <104231.3155@compuserve.com> Subject: Computational Chemistry To: Users Cc: Tim Clark , Heinz Hofmann <100411.2306@compuserve.com>, Manfred Maschek <100442.3156@compuserve.com>, Brian Rudkin Message-ID: <199606061346_MC1-493-5178@compuserve.com> ATTENTION: Students and Educators of Computational Chemistry Available as of June 1996 The first in a series of tutorials in computational chemistry, edited by Dr. Tim Clark, author of the leading "Handbook of Computational Chemistry" and editor of the "Journal of Molecular Modeling". The first tutorial covers semiempirical molecular orbital theory and is targeted at students, educators and experimental chemists. It blends theory and practical applications through the use of examples based on widely used modeling programs. Initially available in English, the tutorial will also be available in Japanese, German and French later in 1996. The initial introductory price will be US $49 per tutorial (US $39 in electronic form) with a total price of US $250 for the whole set. The entire set consists of six tutorials covering semiempirical MO theory, force fields, ab initio MO theory, spectroscopy, QSAR and application examples in computational chemistry. For more information and a list of contents/example chapter, please contact http://www.sciencelearn.com Science Learning Ltd. http://www.sciencelearn.com From owner-chemistry@ccl.net Thu Jun 6 18:52:09 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id SAA24150; Thu, 6 Jun 1996 18:21:13 -0400 (EDT) Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by bedrock.ccl.net (8.7.5/950822.1) id SAA29444; Thu, 6 Jun 1996 18:21:13 -0400 (EDT) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Thu, 6 Jun 1996 23:21:07 +0100 Date: Thu, 6 Jun 1996 23:21:04 +0100 (BST) From: A J Turner To: chemistry@ccl.net Subject: M: esp failure In-Reply-To: <199606061346_MC1-493-5178@compuserve.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I have been approached by a couple of people over this mopac deck that caused some problems for me. I include the .dat and .out files. My concern is that the C to which the Cl is bonded has a charge (in the esp calc) which is highly negative whilst the Cl has a small positive charge. It has been brought to my attention that Mopac93 _revision_2_ should have a bug fix (Dr J Stuart - thanks), But I have not had time to check this out yet. I will forward any more info should the ccl users be interested. best wishes Alex PS I seem to have more luck using natural atomic charges in VAMP. --==INPUT ==-- AM1 esp C 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0 -0.0998 H 1.11678955 1 0.0000000 0 0.0000000 0 1 0 0 0.0901 H 1.11860861 1 110.5001057 1 0.0000000 0 1 2 0 0.0965 H 1.11804978 1 111.0078215 1 124.1366815 1 1 2 3 0.1255 O 1.42977966 1 109.6919909 1 -121.1538376 1 1 2 3 -0.3183 C 1.39974700 1 114.4456389 1 68.8811837 1 5 1 2 0.0316 H 1.11840798 1 106.4911216 1 161.8104747 1 6 5 1 0.1699 H 1.11884361 1 112.9830933 1 35.3301012 1 6 5 1 0.1476 Cl 1.80283055 1 111.4239110 1 -83.0814824 1 6 5 1 -0.2448 O 3.42808614 1 97.1266757 1 20.8564401 1 6 5 1 -0.4855 H 0.96400805 1 126.7099492 1 68.1397632 1 10 6 5 0.2458 H 0.96345463 1 101.2179497 1 -48.2960684 1 10 6 5 0.2415 --== OUTPUT ==-- ******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Thu Jun 6 21:13:03 1996 * ESP - ELECTROSTATIC POTENTIAL CALCULATION * T= - A TIME OF 7200.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 600.0 SECONDS * AM1 - THE AM1 HAMILTONIAN TO BE USED ***********************************************************************050BY050 AM1 ESP ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 H 1.11679 * 1 3 H 1.11861 * 110.50011 * 1 2 4 H 1.11805 * 111.00782 * 124.13668 * 1 2 3 5 O 1.42978 * 109.69199 * -121.15384 * 1 2 3 6 C 1.39975 * 114.44564 * 68.88118 * 5 1 2 7 H 1.11841 * 106.49112 * 161.81047 * 6 5 1 8 H 1.11884 * 112.98309 * 35.33010 * 6 5 1 9 Cl 1.80283 * 111.42391 * -83.08148 * 6 5 1 10 O 3.42809 * 97.12668 * 20.85644 * 6 5 1 11 H 0.96401 * 126.70995 * 68.13976 * 10 6 5 12 H 0.96345 * 101.21795 * -48.29607 * 10 6 5 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 H 1.1168 0.0000 0.0000 3 H -0.3917 1.0478 0.0000 4 H -0.4008 -0.5857 -0.8639 5 O -0.4818 -0.6964 1.1520 6 C -0.2447 -0.0414 2.3661 7 H -0.9405 -0.4970 3.1138 8 H -0.3181 1.0720 2.2834 9 Cl 1.4205 -0.3666 2.9756 10 O 0.1850 3.1050 1.0748 11 H -0.4902 3.6560 0.6627 12 H 0.8024 2.9300 0.3562 H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 17 INTERATOMIC DISTANCES 0 C 1 H 2 H 3 H 4 O 5 C 6 ------------------------------------------------------------------------------ C 1 0.000000 H 2 1.116790 0.000000 H 3 1.118609 1.836710 0.000000 H 4 1.118050 1.841876 1.847881 0.000000 O 5 1.429780 2.089878 2.092237 2.020582 0.000000 C 6 2.379071 2.730157 2.608870 3.279261 1.399747 0.000000 H 7 3.290513 3.765019 3.518993 4.015159 2.024576 1.118408 H 8 2.542478 2.902057 2.284688 3.558119 2.105730 1.118844 Cl 9 3.317631 3.013493 3.760213 4.255262 2.655746 1.802831 O 10 3.291019 3.415375 2.391717 4.209939 3.860271 3.428086 H 11 3.747723 4.048158 2.692852 4.508895 4.379802 4.078229 H 12 3.058734 2.968291 2.257404 3.911132 3.928561 3.736989 0 H 7 H 8 Cl 9 O 10 H 11 H 12 ------------------------------------------------------------------------------ H 7 0.000000 H 8 1.881153 0.000000 Cl 9 2.368604 2.360434 0.000000 O 10 4.289376 2.418034 4.146323 0.000000 H 11 4.843314 3.054999 5.018147 0.964008 0.000000 H 12 4.731432 2.902014 4.255730 0.963455 1.513882 0.000000 CYCLE: 1 TIME: 1.69 TIME LEFT: 7197.2 GRAD.: 11.550 HEAT:-121.8725 CYCLE: 2 TIME: 1.02 TIME LEFT: 7196.2 GRAD.: 8.108 HEAT:-122.0686 CYCLE: 3 TIME: 1.00 TIME LEFT: 7195.1 GRAD.: 9.042 HEAT:-122.1418 CYCLE: 4 TIME: 1.01 TIME LEFT: 7194.1 GRAD.: 7.788 HEAT:-122.2566 CYCLE: 5 TIME: 1.01 TIME LEFT: 7193.1 GRAD.: 7.018 HEAT:-122.2919 CYCLE: 6 TIME: 0.71 TIME LEFT: 7192.4 GRAD.: 7.065 HEAT:-122.4400 CYCLE: 7 TIME: 0.71 TIME LEFT: 7191.7 GRAD.: 8.147 HEAT:-122.5202 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 8 TIME: 0.70 TIME LEFT: 7191.0 GRAD.: 3.310 HEAT:-122.6152 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 9 TIME: 0.72 TIME LEFT: 7190.3 GRAD.: 3.743 HEAT:-122.6741 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 10 TIME: 1.61 TIME LEFT: 7188.7 GRAD.: 3.376 HEAT:-122.6876 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 11 TIME: 0.95 TIME LEFT: 7187.7 GRAD.: 2.627 HEAT:-122.6943 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 THERE HAVE BEEN 3 ATTEMPTS TO REDUCE THE GRADIENT. DURING THESE ATTEMPTS THE ENERGY DROPPED BY LESS THAN 0.3 KCAL/MOLE FURTHER CALCULATION IS NOT JUSTIFIED AT THIS TIME. TO CONTINUE, START AGAIN WITH THE WORD "PRECISE" ------------------------------------------------------------------------------- AM1 ESP GRADIENT TEST NOT PASSED, BUT FURTHER WORK NOT JUSTIFIED SCF FIELD WAS ACHIEVED AM1 CALCULATION MOPAC 93.00 Thu Jun 6 21:13:19 1996 FINAL HEAT OF FORMATION = -122.70753 KCAL = -513.40831 KJ TOTAL ENERGY = -1368.18421 EV ELECTRONIC ENERGY = -4002.53479 EV POINT GROUP: C1 CORE-CORE REPULSION = 2634.35058 EV GRADIENT NORM = 2.20576 IONIZATION POTENTIAL = 10.93990 NO. OF FILLED LEVELS = 17 MOLECULAR WEIGHT = 98.529 SCF CALCULATIONS = 24 COMPUTATION TIME = 13.600 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 H BOND 1.116799 -0.347593 KCAL/ANGSTROM 2 3 H BOND 1.120076 0.407521 KCAL/ANGSTROM 3 3 H ANGLE 110.201716 0.074788 KCAL/RADIAN 4 4 H BOND 1.116863 -0.991954 KCAL/ANGSTROM 5 4 H ANGLE 110.840081 0.200704 KCAL/RADIAN 6 4 H DIHEDRAL 123.221995 0.128332 KCAL/RADIAN 7 5 O BOND 1.421809 0.164988 KCAL/ANGSTROM 8 5 O ANGLE 110.321667 0.350172 KCAL/RADIAN 9 5 O DIHEDRAL -121.967634 0.050739 KCAL/RADIAN 10 6 C BOND 1.404161 0.128443 KCAL/ANGSTROM 11 6 C ANGLE 114.195889 -0.100895 KCAL/RADIAN 12 6 C DIHEDRAL 65.471263 0.003608 KCAL/RADIAN 13 7 H BOND 1.118260 -0.098713 KCAL/ANGSTROM 14 7 H ANGLE 105.190162 -0.378939 KCAL/RADIAN 15 7 H DIHEDRAL 163.674507 -0.219790 KCAL/RADIAN 16 8 H BOND 1.119373 0.187760 KCAL/ANGSTROM 17 8 H ANGLE 112.681286 0.217125 KCAL/RADIAN 18 8 H DIHEDRAL 39.404522 -0.521225 KCAL/RADIAN 19 9 Cl BOND 1.779814 -0.117866 KCAL/ANGSTROM 20 9 Cl ANGLE 112.526966 -0.023789 KCAL/RADIAN 21 9 Cl DIHEDRAL -80.506317 -0.426767 KCAL/RADIAN 22 10 O BOND 3.319322 0.249271 KCAL/ANGSTROM 23 10 O ANGLE 95.957251 -0.086942 KCAL/RADIAN 24 10 O DIHEDRAL 39.579346 0.051399 KCAL/RADIAN 25 11 H BOND 0.962387 1.115069 KCAL/ANGSTROM 26 11 H ANGLE 133.471007 -0.153652 KCAL/RADIAN 27 11 H DIHEDRAL 76.061552 -0.160365 KCAL/RADIAN 28 12 H BOND 0.960775 -0.753557 KCAL/ANGSTROM 29 12 H ANGLE 113.642023 -0.670582 KCAL/RADIAN 30 12 H DIHEDRAL -64.740217 0.467094 KCAL/RADIAN ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 H 1.11680 * 1 3 H 1.12008 * 110.20172 * 1 2 4 H 1.11686 * 110.84008 * 123.22200 * 1 2 3 5 O 1.42181 * 110.32167 * -121.96763 * 1 2 3 6 C 1.40416 * 114.19589 * 65.47126 * 5 1 2 7 H 1.11826 * 105.19016 * 163.67451 * 6 5 1 8 H 1.11937 * 112.68129 * 39.40452 * 6 5 1 9 Cl 1.77981 * 112.52697 * -80.50632 * 6 5 1 10 O 3.31932 * 95.95725 * 39.57935 * 6 5 1 11 H 0.96239 * 133.47101 * 76.06155 * 10 6 5 12 H 0.96078 * 113.64202 * -64.74022 * 10 6 5 INTERATOMIC DISTANCES 0 C 1 H 2 H 3 H 4 O 5 C 6 ------------------------------------------------------------------------------ C 1 0.000000 H 2 1.116799 0.000000 H 3 1.120076 1.834597 0.000000 H 4 1.116863 1.839052 1.843059 0.000000 O 5 1.421809 2.090858 2.092413 2.011092 0.000000 C 6 2.372705 2.704175 2.635443 3.276064 1.404161 0.000000 H 7 3.275812 3.735572 3.538804 4.003017 2.011229 1.118260 H 8 2.554999 2.899303 2.330511 3.574457 2.106380 1.119373 Cl 9 3.286910 2.963818 3.759574 4.216619 2.656001 1.779814 O 10 3.378845 3.773155 2.404553 4.231754 3.735911 3.319322 H 11 4.014383 4.550134 2.962808 4.718526 4.359106 4.042227 H 12 3.378241 3.584533 2.375677 4.189580 4.062166 3.807729 0 H 7 H 8 Cl 9 O 10 H 11 H 12 ------------------------------------------------------------------------------ H 7 0.000000 H 8 1.872377 0.000000 Cl 9 2.358833 2.350628 0.000000 O 10 4.007611 2.270271 4.376918 0.000000 H 11 4.587674 3.028018 5.258932 0.962387 0.000000 H 12 4.655196 2.836527 4.639448 0.960775 1.513877 0.000000 MOLECULAR POINT GROUP : C1 EIGENVALUES -39.11753 -36.83630 -36.40134 -28.71722 -25.76450 -18.62597 -17.66089 -16.97551 -16.88852 -15.40277 -13.81211 -13.59482 -13.05199 -12.69105 -11.52742 -11.01570 -10.93990 1.57179 2.87550 3.73085 3.92118 4.08913 4.24695 4.38370 4.45035 5.82484 5.95909 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.083582 4.0836 2 H 0.075457 0.9245 3 H 0.068466 0.9315 4 H 0.100983 0.8990 5 O -0.256087 6.2561 6 C 0.010013 3.9900 7 H 0.128095 0.8719 8 H 0.129190 0.8708 9 Cl -0.173892 7.1739 10 O -0.394315 6.3943 11 H 0.198865 0.8011 12 H 0.196806 0.8032 DIPOLE X Y Z TOTAL POINT-CHG. -1.434 2.369 -1.575 3.186 HYBRID 0.083 0.743 -0.534 0.919 SUM -1.351 3.112 -2.109 3.995 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 H 1.1168 0.0000 0.0000 3 H -0.3868 1.0512 0.0000 4 H -0.3973 -0.5719 -0.8732 5 O -0.4938 -0.7059 1.1311 6 C -0.1950 -0.1009 2.3625 7 H -0.8848 -0.5813 3.1000 8 H -0.2824 1.0145 2.3279 9 Cl 1.4626 -0.4493 2.9091 10 O -0.7042 3.0178 1.3466 11 H -1.4959 3.5363 1.1715 12 H -0.0847 3.3095 0.6726 ATOMIC ORBITAL ELECTRON POPULATIONS 1.24445 0.99238 0.96549 0.88127 0.92454 0.93153 0.89902 1.87677 1.73882 1.50611 1.13439 1.26336 0.85007 1.00299 0.87357 0.87190 0.87081 1.98669 1.32144 1.96727 1.89850 1.86117 1.28456 1.67282 1.57576 0.80114 0.80319 NAICAS DUMPED: 8.33 PERCENT COMPLETE NAICAS DUMPED: 16.67 PERCENT COMPLETE NAICAS DUMPED: 25.00 PERCENT COMPLETE NAICAS DUMPED: 33.33 PERCENT COMPLETE NAICAS DUMPED: 41.67 PERCENT COMPLETE NAICAS DUMPED: 50.00 PERCENT COMPLETE NAICAS DUMPED: 58.33 PERCENT COMPLETE NAICAS DUMPED: 66.67 PERCENT COMPLETE NAICAS DUMPED: 75.00 PERCENT COMPLETE NAICAS DUMPED: 83.33 PERCENT COMPLETE NAICAS DUMPED: 91.67 PERCENT COMPLETE NAICAS DUMPED: 100.00 PERCENT COMPLETE NAICAP DUMPED: 10.00 PERCENT COMPLETE NAICAP DUMPED: 20.00 PERCENT COMPLETE NAICAP DUMPED: 30.00 PERCENT COMPLETE NAICAP DUMPED: 40.00 PERCENT COMPLETE NAICAP DUMPED: 50.00 PERCENT COMPLETE NAICAP DUMPED: 60.00 PERCENT COMPLETE NAICAP DUMPED: 70.00 PERCENT COMPLETE NAICAP DUMPED: 80.00 PERCENT COMPLETE NAICAP DUMPED: 90.00 PERCENT COMPLETE NAICAP DUMPED: 100.00 PERCENT COMPLETE ELECTROSTATIC POTENTIAL CHARGES ATOM NO. TYPE CHARGE 1 C -0.4073 2 H 0.1575 3 H 0.1508 4 H 0.1626 5 O 0.0241 6 C -0.7417 7 H 0.3030 8 H 0.3827 9 Cl -0.0028 10 O -0.5600 11 H 0.2721 12 H 0.2590 THE NUMBER OF POINTS IS: 775 THE RMS DEVIATION IS: 1.1970 THE RRMS DEVIATION IS: 0.1496 DIPOLE MOMENT EVALUATED FROM THE POINT CHARGES X Y Z TOTAL -1.1010 37.1058 -1.4698 37.1513 TIME TO CALCULATE ESP: 160.15 SECONDS TOTAL CPU TIME: 173.89 SECONDS == MOPAC DONE == JOB FINISHED PPS - sorry that pine has reformatted this rather badly +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From ccchuang@gate.sinica.edu.tw Thu Jun 6 23:52:11 1996 Received: from gate.sinica.edu.tw for ccchuang@gate.sinica.edu.tw by www.ccl.net (8.7.5/950822.1) id WAA25079; Thu, 6 Jun 1996 22:54:20 -0400 (EDT) Received: from ccchuang.bc.sinica.edu.tw ([140.109.64.170]) by gate.sinica.edu.tw (5.x/SMI-SVR4) id AA11418; Fri, 7 Jun 1996 10:53:18 +0800 Message-Id: <1.5.4.32.19960607025408.0069eedc@gate.sinica.edu.tw> X-Sender: ccchuang@gate.sinica.edu.tw X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 07 Jun 1996 10:54:08 +0800 To: glycosci@net.bio.net From: Chyh-Chong Chuang Subject: Accessing the carbohydrate conformational databank compiled by Prof. S. Perez's group Cc: molmodel@net.bio.net, str-nmr@net.bio.net., CHEMISTRY@www.ccl.net, xtal-log@net.bio.net Dear Netters: Does anyone have accessed (or know how to access) the comformational databanks of monosaccharides and disaccharides compiled by Prof. Serge Perez's group in France. These databanks were mentioned in the papers: 1. Serez Perez, C. Meyer, A. Imberty in "Modelling of Biomolecular Structures and mechanisms", p425-454. 2. S. Perez, M. M. Delage, Carbohydr. Res. 1991,212, p253. 3. A. Imeberty, et. al. Glycoconj. J. 1990,7, p7 4. A. Imeberty, et. al. Glycoconj. J. 1991,8, p456 I'll appreciated for your kindly help. Thanks all. ccchuang