From owner-chemistry@ccl.net Tue Jun 21 10:44:00 2011 From: "Jevahcel Strong jevahcel,hotmail.com" To: CCL Subject: CCL: ctDNA Message-Id: <-44942-110621103951-20570-USeG1b40azQofaGIUdny1Q!=!server.ccl.net> X-Original-From: "Jevahcel Strong" Date: Tue, 21 Jun 2011 10:39:49 -0400 Sent to CCL by: "Jevahcel Strong" [jevahcel:hotmail.com] Hi Folks, I am trying to work on the Calf Thymus DNA, but I cannot find its crystal structure. Could anybody please kindly offer me some information regarding this, like pdb entries. Any of your kind help will be very appreciated Sincerely Jevah From owner-chemistry@ccl.net Tue Jun 21 13:25:00 2011 From: "Olasunkanmi Lukman Olawale walecomuk#%#yahoo.co.uk" To: CCL Subject: CCL: solvent effect using MOPAC Message-Id: <-44943-110621090828-6162-soxG48zrlzoVVHRZBmfsyw*_*server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="0-771927565-1308661697=:98175" Date: Tue, 21 Jun 2011 14:08:17 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk-,-yahoo.co.uk] --0-771927565-1308661697=:98175 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable I=A0really appreciate your information Gustavo.=A0It was a good one. Thank = you.=0A=A0Olasunkanmi Lukman Olawale=0A________________________________=0AC= urrent Address:=0ADepartment of Chemistry,=0AObafemi Awolowo University,=0A= Ile-Ife, Osun State.=0ANigeria.=0A=0A+234-0-80-52401564 Or +234-0-80-671610= 91=0A________________________________=0A=0A=0A=0A=0A=0A____________________= ____________=0AFrom: Gustavo Laureano Coelho de Moura gustavo.moura|-|ufpe.= br =0A=0ATo: "Olasunkanmi, Olawale Lukman = " =0ASent: Mon, 20 June, 2011 8:10:02=0ASubject: CCL= : solvent effect using MOPAC=0A=0A=0ASent to CCL by: Gustavo Laureano Coelh= o de Moura [gustavo.moura:_:ufpe.br]=0ADear Lukman,=0A=A0 =A0 In MOPAC you = need to specify the dielectric constant using the=0Akeyword EPS=3D. = This will activate a COSMO calculation. The=0Afollowing link migth be of he= lp=0A=0Ahttp://sparkle.pro.br/tutorial/solvent-effects=0A=0ASincerely yours= ,=0A=A0 =A0 =A0 =A0 Gustavo L.C. Moura=0A=0A----- Mensagem original -----= =0ADe: "Lukman Olawale Olasunkanmi walecomuk]*[yahoo.co.uk" =0A=0APara: "Gustavo L.C.=A0 Moura" = =0AEnviadas: Segunda-feira, 20 de Junho de 2011 9:09:11=0AAssunto: CCL: sol= vent effect using MOPAC=0A=0A=0ASent to CCL by: "Lukman Olawale Olasunkanmi= " [walecomuk+/-yahoo.co.uk]=0AHello everyone,=0AIs it possible to consider = solvent effect using MOPAC (PM6)? If possible, =0Aplease, how can I do it. = Otherwise, how can I consider solvent effect on the =0Asystems for which I = have been running calculations in gas (default) phase?=0AThank you all in a= nticipation of your =0Aresponse.http://www.ccl.net/cgi-bin/ccl/send_ccl_mes= sagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers= .txt=0A=0A=0A=0A-=3D This is automatically added to each message by the mai= ling script =3D-=0ATo recover the email address of the author of the messag= e, please change=0Athe strange characters on the top line to the __ sign. Yo= u can also=0A=0A=0AE-m= ail to subscribers: CHEMISTRY__ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.= net/cgi-bin/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-R= EQUEST__ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl= _message=0A=0A=0A=A0 =A0 =A0 http://www.ccl.net/chem= istry/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http://www.c= cl.net=0A=0A=0AConferences: http://server.ccl.= net/chemistry/announcements/conferences/=0A=0ASearch Messages: http://www.c= cl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL w= ith 5.7.1 error, check:=0A=A0 =A0 =A0=0A=0A=--0-771927565-1308661697=:98175 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
=0A
I really appreciate your informatio= n Gustavo. It was a good one. Thank you.
 
Olasunkanmi Lukman Olawale<= BR>=0A
=0ACurrent Address:
Department of Chemistry,
Obafemi Awolowo University,
Ile-I= fe, Osun State.
= Nigeria.
=0A
+234-0-80-52401564 Or +234-0-80-67161091
=0A=0A
=0A

=0A

=0A
=0A
=0AFrom: Gustavo Laureano Coelho de Moura gustavo.= moura|-|ufpe.br <owner-chemistry__ccl.net>
To: "Olasunkanmi, Olawale Lukman " <wale= comuk__yahoo.co.uk>
Sent:<= /B> Mon, 20 June, 2011 8:10:02
Subj= ect: CCL: solvent effect using MOPAC


Sent to C= CL by: Gustavo Laureano Coelho de Moura [gustavo.moura:_:ufpe.br]
Dear L= ukman,
    In MOPAC you need to specify the dielectric constan= t using the
keyword EPS=3D<value>. This will activate a COSMO calc= ulation. The
following link migth be of help

http://sparkle.pro.b= r/tutorial/solvent-effects

Sincerely yours,
    &nb= sp;   Gustavo L.C. Moura

----- Mensagem original -----
De: "Lukman Olawale Olasunkanmi walecomuk]*[yahoo.co.uk" <owne= r-chemistry[*]ccl.net>
Para: "Gustavo L.C.  Moura" <gustavo.m= oura[*]ufpe.br>
Enviadas: Segunda-feira, 20 de Junho de 2011 9:09:11<= BR>Assunto: CCL: solvent effect using MOPAC


Sent to CCL by: "Luk= man Olawale Olasunkanmi" [walecomuk+/-yahoo.co.uk]
Hello everyone,
Is= it possible to consider solvent effect using MOPAC (PM6)? If possible, ple= ase, how can I do it. Otherwise, how can I consider solvent effect on the s= ystems for which I have been running calculations in gas (default) phase?Thank you all in anticipation of your response.http://www.ccl.net/cgi-bi= n/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://ww= w.ccl.net/spammers.txt


-=3D This is automatically added to each message by the mailing script =3D-
To recover the email address of= the author of the message, please change
the strange characters on the = top line to the __ sign. You can also
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--0-771927565-1308661697=:98175-- From owner-chemistry@ccl.net Tue Jun 21 14:59:00 2011 From: "Close, David M. CLOSED[A]mail.etsu.edu" To: CCL Subject: CCL: ctDNA Message-Id: <-44944-110621135752-24667-C++lnH8l5qwyPxxOCF/dOQ]*[server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 21 Jun 2011 17:57:25 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED%a%mail.etsu.edu] Jevah: I am not sure there is a crystal structure of DNA. There are lots of crystal structures of oligomers with good resolution. I think however you will have to look at your hydration levels and decide if you have A or B-DNA, and then find a suitable oligomer structure that has a similar base run that you are interested in. Regards, Dave Close. -----Original Message----- > From: owner-chemistry+closed==etsu.edu_._ccl.net [mailto:owner-chemistry+closed==etsu.edu_._ccl.net] On Behalf Of Jevahcel Strong jevahcel,hotmail.com Sent: Tuesday, June 21, 2011 10:40 AM To: Close, David M. Subject: CCL: ctDNA Sent to CCL by: "Jevahcel Strong" [jevahcel:hotmail.com] Hi Folks, I am trying to work on the Calf Thymus DNA, but I cannot find its crystal structure. Could anybody please kindly offer me some information regarding this, like pdb entries. Any of your kind help will be very appreciated Sincerely Jevahhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Jun 21 16:14:00 2011 From: "Olasunkanmi Lukman Olawale walecomuk+/-yahoo.co.uk" To: CCL Subject: CCL: thermodynamic properties of monoatomic species Message-Id: <-44945-110621133148-26221-E8PI8ZtMAUU6NxA0tzhpXA(a)server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="0-727808107-1308677490=:49301" Date: Tue, 21 Jun 2011 18:31:30 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk,,yahoo.co.uk] --0-727808107-1308677490=:49301 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hello everyone,=0AI need the thermodynamic data experimental or theoretical= (enthalpy (H) and =0Aentropy (S)) for species like=A0Ni2+(gas), Pt2+(gas),= Pd2+(gas) etc. I tried to =0Acompute the values using MOPAC (PM6) but it w= as not possible as I got a =0Acomment=A0"there is no vibrational mode for m= onoatomic species". Please can =0Ayou=A0suggest a way to getting the data.= =0AThank you.=0A=A0Olasunkanmi Lukman Olawale=0A___________________________= _____=0ACurrent Address:=0ADepartment of Chemistry,=0AObafemi Awolowo Unive= rsity,=0AIle-Ife, Osun State.=0ANigeria.=0A=0A+234-0-80-52401564 Or +234-0-= 80-67161091=0A________________________________=0A --0-727808107-1308677490=:49301 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
=0A
Hello everyone,
=0A
I need the = thermodynamic data experimental or theoretical (enthalpy (H) and entropy (S= )) for species like Ni2+(gas), Pt2+(gas), Pd2+(gas) etc. I tried to co= mpute the values using MOPAC (PM6) but it was not possible as I got a comme= nt "there is no vibrational mode for monoatomic species". Please can y= ou suggest a way to getting the data.
=0A
Thank you.
 = ;
Olasunkanmi L= ukman Olawale
=0A
=0ACurrent Address:
Department of Chemistry,
Obafemi Awolowo University,
Ile-Ife, Osun State.
Nigeria.
=0A+234-0-80-52401564 Or +234-0-80-6716= 1091
=0A
=0A
=0A
<= /DIV>
--0-727808107-1308677490=:49301--