From owner-chemistry@ccl.net Sun Nov 18 04:50:00 2007 From: "chupvl chupvl a gmail.com" To: CCL Subject: CCL: Hydrogen bond and QSAR Message-Id: <-35627-071118044255-27060-Wlrvp6RtRJ4Oo3vt5/2PKA[]server.ccl.net> X-Original-From: chupvl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1251; format=flowed Date: Sun, 18 Nov 2007 12:41:55 +0300 MIME-Version: 1.0 Sent to CCL by: chupvl [chupvl.**.gmail.com] Hello, H-bonds in QSAR and QSPR were excellently reviewed and work-out by group of Prof. Dr. Oleg A. Raevsky . http://molpro.ipac.ac.ru http://molpro.ipac.ac.ru/programs.html http://molpro.ipac.ac.ru/hybotonline.html Sincerely yours, Chupakhin Vladimir HYBOT Isaac Bersuker bersuker]-[mail.cm.utexas.edu wrote: > > Sent to CCL by: Isaac Bersuker [bersuker^mail.cm.utexas.edu] > Dear Praveen Kumar Shrivastava, > > Bimolecular activity in QSAR type problems was predicted long ago... > See I. B. Bersuker et al., New J. Chem.15, N 5, 307-320, 1991. > > Isaac > > Praveen Kumar Shrivastava praveenshrivastav[A]gmail.com wrote: >> Sent to CCL by: "Praveen Kumar Shrivastava" [praveenshrivastav ~ >> gmail.com] >> >> Hello all, >> Two different drug molecule joined by hydrogen bond can be analysed >> for QSAR methodlogy considering as one molecule. >> >> Thank you very much for your time! >> >> Praveen> >> >> > From owner-chemistry@ccl.net Sun Nov 18 10:36:00 2007 From: "Rudolph Magyar rjmagyar[]gmail.com" To: CCL Subject: CCL: DFT FOR BEGINNERS Message-Id: <-35628-071117092122-11578-YpJe0mX3XftZffj4CekFZg],[server.ccl.net> X-Original-From: "Rudolph Magyar" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 17 Nov 2007 08:26:38 -0500 MIME-Version: 1.0 Sent to CCL by: "Rudolph Magyar" [rjmagyar : gmail.com] Take a look at: http://chem.ps.uci.edu/~kieron/dft/ Best, Rudy On Nov 17, 2007 1:49 AM, neeraj Misra neerajmisra]*[hotmail.com wrote: > > Sent to CCL by: "neeraj Misra" [neerajmisra . hotmail.com] > CAN ANYONE SUGGEST ME SOME GOOD LITERATURE REGARDING THE FUNDAMENTALS OF DENSITY FUNCTIONAL THEORY, ANY LINK, PAPER, ARTICLE WHICH IS ACCESSIBLE. HELP SHALL BE GRATEFULLY ACKNOWLEDGED.> > > > From owner-chemistry@ccl.net Sun Nov 18 11:11:01 2007 From: "telhatoz- -omu.edu.tr" To: CCL Subject: CCL: The error message "Warning! S atom 1 may be hypervalent but has no d functions" Message-Id: <-35629-071116080232-23612-GYEzD94zrQ6QUxQqPA3vZg .. server.ccl.net> X-Original-From: telhatoz[A]omu.edu.tr Content-Transfer-Encoding: base64 Content-Type: text/plain; charset="utf-8" Date: Fri, 16 Nov 2007 10:53:05 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: telhatoz]![omu.edu.tr RGVhciBhbGwsCgpJIGFtIHRyeWluZyB0byByZWNhbGN1bGF0ZSBhIG1vbGVjdWxlIHRoYXQgaGF2 ZSBhIGZpbGUgZnJvbQpjcnlzdGFsbG9ncmFmaWMgdG9vbC4gQnV0IEkgdGFrZSBhbiBlcnJvciBt ZXNzYWdlCgoiV2FybmluZyEgUyBhdG9tIDEgbWF5IGJlIGh5cGVydmFsZW50IGJ1dCBoYXMgbm8g ZCBmdW5jdGlvbnMiCgpBbnlvbmUgZmFtaWxpYXIgd2l0aCB0aGlzIGVycm9yIG1lc3NhZ2U/CgpS ZWdhcmRzCgoKCgo+IFRoZXJlIGFyZSB0d28gcHJvZ3JhbXMgSSBoYXZlIHVzZWQgZXh0ZW5zaXZl bHkgZm9yIHN1Y2ggY2FsY3VsYXRpb25zLiBPbmUKPiBpcwo+IGFyZ3VzbGFiICh3aGljaCBpcyBm cmVlKSBhbmQgdGhlIG90aGVyIGlzIGdhdXNzaWFuLiBUaGVpciBaw4TCsW5kby9zIG1ldGhvZHMK PiBnaXZlIHJlc3VsdHMgdGhhdCBhcmUgcXVpdGUgY2xvc2UgdG8gZWFjaCBvdGhlciAoSSB0aGlu ayB0aGV5IGNvbGxhYm9yYXRlZAo+IHdpdGggZWFjaCBvdGhlciB3aGlsZSBjcmVhdGluZyB0aGVz ZSBtZXRob2RzIEkgYW0gbm90IHN1cmUpLiBJbiBnYXVzc2lhbgo+IDk4Cj4gSSBhbSB1c2luZywg eW91IGhhdmUgZG8gYW4gZW5lcmd5IGNhbGN1bGF0aW9uIHdpdGggWmluZG8gbWV0aG9kLiBZb3Ug Y2FuCj4gc3BlY2lmeSB0aGUgZGV0YWlscyBzdWNoIGFzIHdoaWNoIHN0YXRlcyBzaG91bGQgYmUg Y2FsY3VsYXRlZCBldGMgKHRoYXQgaXMKPiBJCj4gYW0gdXNpbmcgZ2F1c3N2aWV3IHRvIHNlZSB0 aGlzIHdpbmRvdykuCj4KPiBJbiBhcmd1c2xhYiwgeW91IHNpbXBseSBvcGVuIHlvdXIgbW9sZWN1 bGUgZ28gdG8gY2FsY3VsYXRpb25zIGF0IHRoZSB0b3AKPiBtZW51IGFuZCBjaG9vc2UgVVYvVklT IHNwZWN0cnVtIHRoZW4gYWdhaW4geW91IHNwZWNpZnkgdGhlIGRldGFpbHMgYW5kIGRvCj4geW91 ciBjYWxjdWxhdGlvbnMuIEZvciBzbWFsbCBvcmdhbmljIG1vbGVjdWxlcyBsaXRlcmF0dXJlIHN0 YXRlcyB1c2luZyBhCj4gc2VhcmNoIHNwYWNlIG9mIGFib3V0IDUvNSB3aGlsZSBmb3IgbGFyZ2Vy IG9uZXMgMTAvMTAgb3IgMTUvMTUgbWF5IGJlCj4gbmVlZGVkLiBBbHRob3VnaCBxdWFudGl0YXRp dmVseSBpdCBtaWdodCBub3QgYWx3YXlzIGdpdmUgZXhhY3QgcmVzdWx0cywgQ0kKPiBtZXRob2Rz IGFyZSBrbm93biBmb3IgdGhlaXIgcXVhbGl0YXRpdmUgc3VjY2Vzcy4KPgo+IEFuZCBpbiB0aGUg b3V0cHV0IGZpbGVzIGNyZWF0ZWQgYnkgZWFjaCBvZiB0aGVzZSBwcm9ncmFtcywgeW91IHdpbGwg c2VlCj4gdGhlCj4gdHJhbnNpdGlvbiBkaXBvbGUgbW9tZW50IGFzc29jaWF0ZWQgd2l0aCB0aGUg c3BlY2lmaWMgYWJvc3JiYW5jZXMuCj4KPiBPbiAxMC8yMy8wNywgRHV5IExlIHR0ZHV5bGUgYSBn bWFpbC5jb20gPG93bmVyLWNoZW1pc3RyeUBjY2wubmV0PiB3cm90ZToKPj4KPj4KPj4gU2VudCB0 byBDQ0wgYnk6ICJEdXkgIExlIiBbdHRkdXlsZVsjXWdtYWlsLmNvbV0KPj4gSGkgYWxsLAo+Pgo+ PiBJIGFtIGN1cnJlbnRseSB0cnlpbmcgdG8gY2FsY3VsYXRlIFRyYW5zaXRpb24gRGlwb2xlIE1v bWVudCBiZXR3ZWVuCj4+IGV4Y2l0ZWQgc3RhdGVzIG9mIHNvbWUgbW9sZWN1bGVzLiBJIHJlYWQg aW4gc29tZSBwYXBlciB0aGF0IHdlIGNhbiBkbwo+PiB0aGlzCj4+IHR5cGUgb2YgY2FsY3VsYXRp b24gd2l0aCBDSVMgbWV0aG9kIHdoaWNoIGlzIGltcGxlbWVudGVkIGluIEdhdXNzaWFuLgo+PiBD b3VsZCBhbnlvbmUgdGVsbCBtZSBob3cgSSBjYW4gZG8gdGhpcyBjYWxjdWxhdGlvbj8gV2hpY2gg a2V5d29yZCAocm91dGUKPj4gY2FyZCkgZG8gSSBuZWVkIHRvIHVzZT8KPj4KPj4gVGhhbmsgeW91 IGluIGFkdmFuY2VkLgo+PiBEdXkuCj4+Cj4+Cj4+Cj4+IC09IFRoaXMgaXMgYXV0b21hdGljYWxs eSBhZGRlZCB0byBlYWNoIG1lc3NhZ2UgYnkgdGhlIG1haWxpbmcgc2NyaXB0ID0tCj4+IFRvIHJl Y292ZXIgdGhlIGVtYWlsIGFkZHJlc3Mgb2YgdGhlIGF1dGhvciBvZiB0aGUgbWVzc2FnZSwgcGxl YXNlIGNoYW5nZQo+PiB0aGUgc3RyYW5nZSBjaGFyYWN0ZXJzIG9uIHRoZSB0b3AgbGluZSB0byB0 aGUgQCBzaWduLiBZb3UgY2FuIGFsc28KPj4gbG9vayB1cCB0aGUgWC1PcmlnaW5hbC1Gcm9tOiBs aW5lIGluIHRoZSBtYWlsIGhlYWRlci4KPj4KPj4gRS1tYWlsIHRvIHN1YnNjcmliZXJzOiBDSEVN SVNUUllAY2NsLm5ldCBvciB1c2U6Cj4+ICAgICAgIGh0dHA6Ly93d3cuY2NsLm5ldC9jZ2ktYmlu L2NjbC9zZW5kX2NjbF9tZXNzYWdlCj4+Cj4+IEUtbWFpbCB0byBhZG1pbmlzdHJhdG9yczogQ0hF TUlTVFJZLVJFUVVFU1RAY2NsLm5ldCBvciB1c2UKPj4gICAgICAgaHR0cDovL3d3dy5jY2wubmV0 L2NnaS1iaW4vY2NsL3NlbmRfY2NsX21lc3NhZ2UKPj4KPj4gU3Vic2NyaWJlL1Vuc3Vic2NyaWJl Ogo+PiAgICAgICBodHRwOi8vd3d3LmNjbC5uZXQvY2hlbWlzdHJ5L3N1Yl91bnN1Yi5zaHRtbAo+ Pgo+PiBCZWZvcmUgcG9zdGluZywgY2hlY2sgd2FpdCB0aW1lIGF0OiBodHRwOi8vd3d3LmNjbC5u ZXQKPj4KPj4gSm9iOiBodHRwOi8vd3d3LmNjbC5uZXQvam9icwo+PiBDb25mZXJlbmNlczogaHR0 cDovL3NlcnZlci5jY2wubmV0L2NoZW1pc3RyeS9hbm5vdW5jZW1lbnRzL2NvbmZlcmVuY2VzLwo+ Pgo+PiBTZWFyY2ggTWVzc2FnZXM6IGh0dHA6Ly93d3cuY2NsLm5ldC9odGRpZyAgKGxvZ2luOiBj Y2wsIFBhc3N3b3JkOgo+PiBzZWFyY2gpCj4+Cj4+IElmIHlvdXIgbWFpbCBib3VuY2VzIGZyb20g Q0NMIHdpdGggNS43LjEgZXJyb3IsIGNoZWNrOgo+PiAgICAgICBodHRwOi8vd3d3LmNjbC5uZXQv c3BhbW1lcnMudHh0Cj4+Cj4+IFJURkk6IGh0dHA6Ly93d3cuY2NsLm5ldC9jaGVtaXN0cnkvYWJv dXRjY2wvaW5zdHJ1Y3Rpb25zLwo+Pgo+PiAtKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSst Ky0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSsKPj4KPj4KPj4KPj4KPgo+ Cj4gLgo+CgoKCgouCg==