From owner-chemistry@ccl.net Wed Nov 14 03:24:00 2007 From: "Maxim Kholin maxim.kholin__q-pharm.com" To: CCL Subject: CCL: NEW FREE HIT-TO-LEAD OPTIMIZATION SERVICE ON-LINE Message-Id: <-35602-071114031805-32468-M06FoeRtByuK1KE8PN7+GQ .. server.ccl.net> X-Original-From: "Maxim Kholin" Date: Wed, 14 Nov 2007 03:18:01 -0500 Sent to CCL by: "Maxim Kholin" [maxim.kholin#q-pharm.com] Dear CCL Subscribers, ChemDiv (USA) and Quantum Pharmaceuticals (Russia) launched a unique internet-based hit-to-lead optimization service and chemical store www.leadfinding.com LEADFINDING.COM brings together for the first time the industry leading computational chemistry software from Quantum Pharmaceuticals and the largest and the most diverse compounds libraries currently on market supplied by ChemDiv (USA). The fully automated web-based interface facilitates basic hit-to-lead optimization tasks and is designed for a wide audience of researchers. The service should be of interest primarily for Academia researches, small and mid-size biotech companies having a drug hit and looking for an expertise to start a hit follow-up program. What we offer is a hit-to-lead on-line service to help you find drug leads from our 1M compounds readily available in stock. The service provides you with unparalleled on-line computational tools for hits analogs search, physiochemical properties filters, and biological activity (IC50) prediction. All the selected molecules can be purchased online and delivered in one week time. LeadFinding is a joint project of two companies: ChemDiv Inc. (ChemDiv) and Quantum Pharmaceuticals (Quantum). ChemDiv is a global provider of high quality chemical libraries as well as a contract research organization in the field of synthetic chemistry, medicinal chemistry, diverse & focused screening libraries, global logistics and lead discovery. A multi-disciplinary team of 500 research scientists, technical support and customer service personnel that operate out of facilities in San Diego (USA), and Moscow (Russia). www.chemdiv.com Quantum develops and commercializes industry leading computational drug discovery technologies based on applying quantum, molecular and statistical physics in molecular modeling. Our solutions help pharmaceutical companies and research facilities around the world successfully accelerate the identification and optimization of new compounds that have the potential to become drug products. www.q-pharm.com Maxim Kholin Business Development Director Quantum Pharmaceuticals Tel. +7(495) 150 8332 Fax +7(495) 156 156 1 6a Kosmonavta Volkova, off. # 606 Moscow, Russia maxim.kholin+*+q-pharm.com www.q-pharm.com www.q-lead.com From owner-chemistry@ccl.net Wed Nov 14 06:09:01 2007 From: "Nehru Viji Shankaran chat2viji|gmail.com" To: CCL Subject: CCL: Number of rotatable bonds Message-Id: <-35603-071114060731-9261-ywyS3C5lFBFDbtqcN2PB8w-#-server.ccl.net> X-Original-From: "Nehru Viji Shankaran" Date: Wed, 14 Nov 2007 06:07:28 -0500 Sent to CCL by: "Nehru Viji Shankaran" [chat2viji * gmail.com] Dear all, I'm in need of a program that calculates the number of rotatable bonds and lists it from the pdb file for small molecules. I request you to help me in this regard. Thanks in advance for all, Nehru Viji Shankaran, chat2viji+*+gmail.com, University of Madras, Chennai-600 025. From owner-chemistry@ccl.net Wed Nov 14 09:25:00 2007 From: "shivhare sugam shivhare77|*|gmail.com" To: CCL Subject: CCL: UV and IR spectographs Message-Id: <-35604-071113064142-10271-5njALMJTk0hDCEgRbSosqQ.:.server.ccl.net> X-Original-From: "shivhare sugam" Content-Type: multipart/alternative; boundary="----=_Part_40734_23302782.1194948041107" Date: Tue, 13 Nov 2007 15:30:41 +0530 MIME-Version: 1.0 Sent to CCL by: "shivhare sugam" [shivhare77^^gmail.com] ------=_Part_40734_23302782.1194948041107 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline how to determine cs2 in viscose fiber? On 11/12/07, errol lewars elewars::trentu.ca wrote: > > > Sent to CCL by: errol lewars [elewars]~[trentu.ca] > 2007 Nov 12 > > Hello, > > Regarding a choice of spectrometers: > > For IR we bought ca. 18 months ago: > company, Thermo Electric Corporation > model, Nicolet 380 FT-IR > price, $25000 > The computer is extra > > For UV we bought ca. 7 years ago: > company, Varian > model, Cary 50 > price, ca. $14000 > The computer is extra > > I'm told that both instruments are very satisfactory. > > E. Lewars > ==== > > Tamas Gunda tgunda2%%puma.unideb.hu wrote: > > > > > Sent to CCL by: "Tamas Gunda" [tgunda2^_^puma.unideb.hu] > > Sorry for wasting the bandwidth with a partly off question: > > > > We would like to buy IR and UV spectrographs for our student lab. What > > models could you suggest? We need simple but reliable models without > > bells-and-whistles, used by students when checking or analyzing their > > own preparations or commercial products. > > > > Thanks > > > > Dr. Tamas E. Gunda > > University of Debrecen > > Department of Pharmaceutical Chemistry > > tgunda2 {-at-} puma.unideb > .huhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > > http://server.ccl.net/chemistry/announcements/conferences/> > > > -- S.shivhare Lecturer,SVITS, Indore(M.P.) ------=_Part_40734_23302782.1194948041107 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline how to determine cs2 in viscose fiber?

On 11/12/07, errol lewars elewars::trentu.ca < owner-chemistry(a)ccl.net> wrote:

Sent to CCL by: errol lewars [elewars]~[ trentu.ca]
2007 Nov 12

Hello,

Regarding a choice of spectrometers:

For IR we bought ca. 18 months ago:
company, Thermo Electric Corporation
model, Nicolet 380 FT-IR
price, $25000
The computer is extra

For UV we bought ca. 7 years ago:
company, Varian
model, Cary 50
price, ca. $14000
The computer is extra

I'm told that both instruments are very satisfactory.

E. Lewars
====

Tamas Gunda tgunda2%%puma.unideb.hu wrote:

>
> Sent to CCL by: "Tamas Gunda" [tgunda2^_^puma.unideb.hu]
> Sorry for wasting the bandwidth with a partly off question:
>
> We would like to buy IR and UV spectrographs for our student lab. What
> models could you suggest? We need simple but reliable models without
> bells-and-whistles, used by students when checking or analyzing their
> own preparations or commercial products.
>
> Thanks
>
> Dr. Tamas E. Gunda
> University of Debrecen
> Department of Pharmaceutical Chemistry
> tgunda2 {-at-} puma.unideb.huhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences:
> http://server.ccl.net/chemistry/announcements/conferences/>
>
>



E-mail to subscribers: CHEMISTRY(a)ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST(a)ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
      

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/htdig   (login: ccl, Password: search)
      http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/






--
S.shivhare
Lecturer,SVITS,
Indore(M.P.) ------=_Part_40734_23302782.1194948041107-- From owner-chemistry@ccl.net Wed Nov 14 12:51:01 2007 From: "Omar Haq omar.haq]*[gmail.com" To: CCL Subject: CCL: Number of rotatable bonds Message-Id: <-35605-071114122226-3024-UBYGUH3eSeYoR1xe8OMhUQ^server.ccl.net> X-Original-From: "Omar Haq" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 14 Nov 2007 11:24:59 -0500 MIME-Version: 1.0 Sent to CCL by: "Omar Haq" [omar.haq%x%gmail.com] Instant JChem would that for you http://chemaxon.com/product/ijc.html Omar On Nov 14, 2007 6:07 AM, Nehru Viji Shankaran chat2viji|gmail.com wrote: > > Sent to CCL by: "Nehru Viji Shankaran" [chat2viji * gmail.com] > Dear all, > > I'm in need of a program that calculates the number of rotatable bonds and lists it from the pdb file for small molecules. I request you to help me in this regard. > > Thanks in advance for all, > > Nehru Viji Shankaran, > chat2viji(a)gmail.com, > University of Madras, > Chennai-600 025.> > > > -- Omar From owner-chemistry@ccl.net Wed Nov 14 14:53:00 2007 From: "Michel Petitjean ptitjean : itodys.jussieu.fr" To: CCL Subject: CCL: RADI2 on linux 32 bits Message-Id: <-35606-071114144221-27730-Syki4vbhKk85DmoW2h2ghQ . server.ccl.net> X-Original-From: Michel Petitjean Date: Wed, 14 Nov 2007 20:11:39 +0100 (MET) Sent to CCL by: Michel Petitjean [ptitjean[-]itodys.jussieu.fr] To: chemistry]*[ccl.net Subj: RADI2 on linux 32 bits Dear CCLers, Some of you informed me that my 32 bits linux version of RADI2 needed the libimf.so Intel library at running time, this library being licensed and to be bought at Intel. In order to provide a free version, I have recompiled with f77 rather than with ifort. RADI2 is still downloadable from: http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html The Intel compiled version is deleted from my website since today, 14 november 2007. I apologize for the inconvenience caused. Best regards, Michel Petitjean, DSV/iBiTec-S/SB2SM (CNRS URA 2096) CEA Saclay, bat. 528 91191 Gif-sur-Yvette Cedex Phone: +33(0)1 6908 9681 / Fax: +33(0)1 6908 4007 E-mail: petitjean]*[itodys.jussieu.fr, michel.petitjean]*[cea.fr http://petitjeanmichel.free.fr/itoweb.petitjean.html Formerly: ITODYS (CNRS, UMR 7086), 1 rue Guy de la Brosse, 75005 Paris, France. From owner-chemistry@ccl.net Wed Nov 14 15:28:01 2007 From: "Kalju Kahn kalju*o*chem.ucsb.edu" To: CCL Subject: CCL: Alpha helix stability correlate with circumstance Message-Id: <-35607-071114150003-31890-cjurB8JNzss1Ykx9cqOyPg _ server.ccl.net> X-Original-From: "Kalju Kahn" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Wed, 14 Nov 2007 11:23:44 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: "Kalju Kahn" [kalju##chem.ucsb.edu] Hua, This is quite extensively discussed in most undergraduate biochem textbooks. The nature of amino acids, especially the presence of charged side chains is the most important factor. Thus, a large amount of Asp or Glu residues will unfavor the alpha helix at neutral and alkaline pH because of unfavorable electrostatic repulsion of carboxylates in this fairly compact structure. Similarly, lysine-or arginine rich segments do not make alpha helixes in acidic and neutral solutions. Finally, Pro and Gly frequently break alpha helixes; the first causes kinks, the second can adopt many alternative conformations. Kalju > > Sent to CCL by: "Hua Li" [pebblepeddle]~[gmail.com] > Hello, everyone. > I may ask a question. > The alpha helix structure is a stability structure of a protein chain. > However, there are some other stable conformations like beta sheet, gama > or epsilon conformation. My question is in which circumstance, the alpha > helix will be the most stable conformation than other types? Add a metal > cation? Protonated? Deprotonated or some other? Some references correlated > to these are welcomed. > > Many thanks to all.> > > >