From unipune.ernet.in!gadre@iucaa.ernet.in Thu Jan 9 04:15:07 1997 Received: from sangam.ncst.ernet.in for unipune.ernet.in!gadre@iucaa.ernet.in by www.ccl.net (8.8.3/950822.1) id EAA06177; Thu, 9 Jan 1997 04:12:14 -0500 (EST) Received: (from root@localhost) by sangam.ncst.ernet.in (8.7.5) id OAA03986 for CHEMISTRY@www.ccl.net; Thu, 9 Jan 1997 14:46:53 +0530 (GMT+05:30) >Received: from unipune.ernet.in by iucaa (4.1/SMI-4.1) id AA20449; Thu, 9 Jan 97 14:41:23+050 Received: from iucaa by sangam.ncst.ernet.in; Thu, 9 Jan 1997 14:46 GMT Received: from unipune.ernet.in by iucaa (4.1/SMI-4.1) id AA20449; Thu, 9 Jan 97 14:41:23+050 Received: by unipune.ernet.in (5.0/SMI-SVR4.1.0) id AA15140; Thu, 9 Jan 1997 14:36:09 +0500 Date: Thu, 9 Jan 1997 14:36:09 +0500 From: gadre@unipune.ernet.in (Faculty) Message-Id: <9701091936.AA15140@unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Iso C- Iso G Cc: gadre@unipune.ernet.in Content-Type: text Status: R Dear Sirs : We are looking for works regarding theoretical investigations on isolated Iso-cytosine..Iso-guanine base pairs. Are these less stable or more compared to GC base pairs? Thank you very much. Shridhar Gadre Department of Chemistry University of Pune Pune-411 007 India. e-mail : gadre@parcom.ernet.in e-mail : gadre@unipune.ernet.in From ccl@www.ccl.net Thu Jan 9 21:15:14 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id UAA11796; Thu, 9 Jan 1997 20:19:35 -0500 (EST) Received: from meshsv81.tk.mesh.ad.jp for kanzaki@mxk.meshnet.or.jp by bedrock.ccl.net (8.8.3/950822.1) id UAA21265; Thu, 9 Jan 1997 20:19:32 -0500 (EST) Received: from yw56 (tkrz1DS27.stm.mesh.ad.jp [133.205.230.177]) by meshsv81.tk.mesh.ad.jp (8.8.4+2.7Wbeta4/3.5Wpl1-) with SMTP id KAA17035; Fri, 10 Jan 1997 10:19:32 +0900 (JST) Message-ID: <32D599BA.35B9@mxk.meshnet.or.jp> Date: Fri, 10 Jan 1997 10:22:02 +0900 From: kanzaki X-Mailer: Mozilla 3.0 [ja]C-KIT (Win95; I) MIME-Version: 1.0 To: chemistry@ccl.net, chemistry@ccl.net, chemistry@ccl.net CC: kanzaki@mxk.meshnet.or.jp Subject: difference between piperidine and piperazine Content-Type: text/plain; charset=iso-2022-jp Content-Transfer-Encoding: 7bit Dear Netters, Does anyone know the sterical and/or electrostatical differences between phenyl piperidine and phenyl piperadine. They are show very similar optimized structure optimized by MOPAC. But I observed that the affinity for some protein are changed if phenyl piperidine are substituted with phenyl piperazine in a compound. Thanks for any comments -- KANZAKI KOJI( Yoshitomi Pharmaceutical Industries, LTD ) 7-25 Koyata 3-chome, Iruma-shi, Saitama, 358, JAPAN e-mail: kanzaki@mxk.meshnet.or.jp Fax: +81-429-63-3121 Phone: +81-429-64-1906 From luo96@cyberramp.net Thu Jan 9 22:15:15 1997 Received: from mailhost.cyberramp.net for luo96@cyberramp.net by www.ccl.net (8.8.3/950822.1) id VAA11989; Thu, 9 Jan 1997 21:32:58 -0500 (EST) Received: from pm2-22.cyberramp.net (pm2-22.cyberramp.net [207.158.78.54]) by mailhost.cyberramp.net (8.8.4/8.8.4/crush-0109-1743) with SMTP id UAA02450 for ; Thu, 9 Jan 1997 20:32:55 -0600 (CST) Date: Thu, 9 Jan 1997 20:32:55 -0600 (CST) Message-Id: <199701100232.UAA02450@mailhost.cyberramp.net> X-Sender: luo96@cyberramp.net (Unverified) X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: luo96@cyberramp.net (Yu-Ran Luo) Subject: Re: The BDEs in Flavin >Yes, I can do this duty. The following are >(1) Your message; >(2) All of the bond dissociation energies estimated (BDEs) in flavin >(isoalloxazine). > >============================== >(1) You (Bruce Palfey) wrote on Jan 9, 1997: > >Hello > >I just read your message to the CCL and I'm intrigued. Would you be >interested in trying these calculations on a flavin and several reaction >intermediates? How do you do these calculations? > >Bruce Palfey >Department of Biological Chemistry >University of Michigan >Ann Arbor, MI 48109-0606 > >============ >On Wed, 8 Jan 1997, Yu-Ran Luo wrote: > >Mr. H.O. Maty wrote: > >Hi! Has anybody out there done computation >on derivatives of vitamin B6 (pyridoxal >phosphate)? I would appreciate your references. >Thanks, >Mary j.o. > >============= > >My answer: > >Sir, I can predict and show you all data if you want to know the BDEs (Bond >Dissociation Energies) in vitamin B6 and it derivatives. > > First, please draw the molecular structures you are interested in. Then >send them to me by a fax. I will give you answer by a fax ASAP. > > After you get my prediction, you will be able > >1. to clarify and understand the molecular mechanisms of chemical and > biochemical processes; >2. to find and determine the reaction center or active sites; >3. to predict the photo- and thermal stability of the species; >4. to explain and theorize organic mass spectra; >5. to estimate constants of the reaction rates and equilibriums; >6. to design new synthetic paths for the target compounds. > > >(2) All of the bond dissociation energies estimated (BDEs) in flavin > > Based on the structure of flavin and the numbers of University textbooks, > >there are six sigma-bonds in flavin. These six BDEs are estimated: > > BDE(N-H, at 3 position) = 91.5 (+- 3) kcal/mol > > BDE(C-H, at 6 position) = 111.3 (+- 2) kcal/mol > > BDE(C-H, at 7 position) = 110.7 (+- 2) kcal/mol > > BDE(C-H, at 8 position) = 111.3 (+- 2) kcal/mol > > BDE(C-H, at 9 position) = 110.7 (+- 2) kcal/mol > > BDE(N-H, at 10 position) = 87.5 (+- 3) kcal/mol > > > Please contact me if you have any question about the BDEs. > > Dr. Yu-Ran Luo > Molecular Energetics Consultant > 3100 Verbena Drive > Plano, TX 75075 USA > Fax: 972-509-2075 > E-Mail: luo96@cyberramp.net > > >