From owner-chemistry@ccl.net Wed Oct 4 15:01:00 2017 From: "Rachelle Bienstock rachelleb1__gmail.com" To: CCL Subject: CCL: CALL FOR PAPERS: Fragrances, Food & Cheminformatics Message-Id: <-53029-171004145531-31003-wwlhmYQsWxauwntyging6Q:-:server.ccl.net> X-Original-From: Rachelle Bienstock Content-Type: multipart/alternative; boundary="001a114320c2a21e9c055abd263e" Date: Wed, 4 Oct 2017 14:55:06 -0400 MIME-Version: 1.0 Sent to CCL by: Rachelle Bienstock [rachelleb1~!~gmail.com] --001a114320c2a21e9c055abd263e Content-Type: text/plain; charset="UTF-8" Deadline (October 16!!!) is fast approaching for this symposium for the Spring 2018 ACS Meeting, March 18 - 22, *2018* , New Orleans!!! Fragrances, Food & Cheminformatics R. J. Bienstock, rachelleb1::gmail.com; J. Bikker, jack.a.bikker::iff.com This symposium will discuss the development of computational chemistry and chemoinformatics methods specifically for application in the Food and Fragrances industries. Public databases of fragrance molecules (i.e. SuperScent and Flavornet ) have recently become available, however global chemical space analyses of fragrance molecules has been very limited. Potential applications of chemoinformatics tools to food chemistry, such as molecular descriptors, physicochemical properties and chemical space analysis of food-related databases will be discussed. A brief description of methods commonly used in molecular design, followed by examples in food and fragrances chemistry will be presented. Please submit abstracts https:// callforpapers.acs.org/nola2018/CINF -- Dr. Rachelle J. Bienstock RJB Computational Modeling LLC rachelleb1::gmail.com Orcid ID: 0000-0001-5228-3610 --001a114320c2a21e9c055abd263e Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Mar= ch 18 - 22,=C2=A02018=C2=A0, New Orleans!!!

Fragrances, Food & Cheminform= atics

R. J. Bienstock,=C2=A0= rachelleb1::gmail.= com;=C2=A0J. Bikker,=C2=A0jack.a.bikker::iff.com=

This symposium wi= ll discuss the development of computational chemistry and chemoinformatics = methods specifically for application in the Food and Fragrances industries.= Public databases of fragrance molecules (i.e. SuperScent and Flavornet ) h= ave recently become available, however global chemical space analyses of fr= agrance molecules has been very limited. Potential applications of chemoinf= ormatics tools to food chemistry, such as molecular descriptors, physicoche= mical properties and chemical space analysis of food-related databases will= be discussed. A brief description of methods commonly used in molecular de= sign, followed by examples in food and fragrances chemistry will be present= ed. Please submit abstracts=C2=A0https://callforpapers.acs.org/nol= a2018/CINF

--
Dr. Ra= chelle J. Bienstock
RJB Computational Modeling LLC
rachelleb1::gmail.com

Orcid ID: 0000-0= 001-5228-3610

=C2=A0


--001a114320c2a21e9c055abd263e-- From owner-chemistry@ccl.net Wed Oct 4 16:46:01 2017 From: "David Shobe shobedavid],[gmail.com" To: CCL Subject: CCL: Point charges Message-Id: <-53030-171004164328-32188-bZMeoVZlwuoNRB7XLCznmw[-]server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="f403043613f8a4d4bc055abea852" Date: Wed, 4 Oct 2017 15:43:22 -0500 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid^-^gmail.com] --f403043613f8a4d4bc055abea852 Content-Type: text/plain; charset="UTF-8" IIRC Gamess uses floating-point nuclear charges. I don't know if it will let you have an 'atom' without a basis though. Regards, --David Shobe On Oct 3, 2017 5:07 AM, "Yuri A sospiro9^-^gmail.com" < owner-chemistry~!~ccl.net> wrote: > > Sent to CCL by: "Yuri A" [sospiro9[-]gmail.com] > Sorry, I forgot to say that I am using GAMESS. > > > "Yuri A sospiro9*o*gmail.com" wrote: > > > > Sent to CCL by: "Yuri A" [sospiro9::gmail.com] > > Hi, I would to simulate the effect of point charges on molecules, I've > > found some topics about this in this forum but none of them provide > > examples. Is there an example to show me how I can insert point charges > > using fragments or any other alternative approach? > > > > Thank you, > > Yuri> > > --f403043613f8a4d4bc055abea852 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
IIRC Gamess uses floating-point nuclear charges. I don= 9;t know if it will let you have an 'atom' without a basis though.<= div dir=3D"auto">
Regards,
--David Shobe


On Oct 3, 2017 5:07 AM, "Yuri A = sospiro9^-^gmail.com" <owner-chemistry~!~ccl.net> wrote:

Sent to CCL by: "Yuri=C2=A0 A" [sospiro9[-]gmail.com]
Sorry, I forgot to say that I am using GAMESS.

> "Yuri A sospiro9*o*gmail.com"=C2=A0 wrote:
>
> Sent to CCL by: "Yuri=C2=A0 A" [sospiro9::gmail.com]
> Hi, I would to simulate the effect of point charges on molecules, I= 9;ve
> found some topics about this in this forum but none of them provide > examples. Is there an example to show me how I can insert point charge= s
> using fragments or any other alternative approach?
>
> Thank you,
> Yuri
>
>



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