Dear All,

I am considering a multidentate ligand with different donor= atoms.

I like to predict the most pr= obable site of attack by a metal atom/ion without carrying out molecular dy= namics simulation.

I think of dro= pping the metal atom arbitrarily around the ligand and carry out geometry o= ptimization. Perhaps, I will observe where the metal tends to bind.<= /div>

Do you think this is a good idea? Will= it be appropriate to do this with G09W?

I welcome your opinions.

Regards.

Lukman Olawale Olasunkanmi

Current Address:
Department of Chemistry,Faculty of Agriculture, Science and Technology,
North West University (Mafikeng Campus),
South Africa.Cell: +27710156252 OR +27747614116
Permanent Address:
<= /span>Department of Chemistry,
Obafemi Awolowo University,<= br>Ile-Ife,
Nigeria.
Cell: +23= 4 805 240 1564

------=_Part_3997025_311145107.1425450575840-- From owner-chemistry@ccl.net Wed Mar 4 04:56:01 2015 From: "=?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= hayak=ariel.ac.il" To: CCL Subject: CCL: =?windows-1255?Q?=FE=FERE:_Metal-Ligand_non-covalent_attack?= Message-Id: <-51078-150304041520-18940-3eg2w5OpmW+2W2RWnuEeLg++server.ccl.net> X-Original-From: =?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= Content-Language: he-IL Content-Type: multipart/alternative; boundary="_000_B992128A8C4FA540998F86BAF7732773015B82656EYOSHMAIL1yosh_" Date: Wed, 4 Mar 2015 09:13:11 +0000 MIME-Version: 1.0 Sent to CCL by: =?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= [hayak|a|ariel.ac.il] --_000_B992128A8C4FA540998F86BAF7732773015B82656EYOSHMAIL1yosh_ Content-Type: text/plain; charset="windows-1255" Content-Transfer-Encoding: quoted-printable You can calculate energy and decide what is the most probable site, accordi= ng to thermodynamics. I don't know G0W, but I know that you can do it with G09. Haya ________________________________ =EE: =FE=FEowner-chemistry+hayak=3D=3Dariel.ac.il|ccl.net =FE[owner-chemist= ry+hayak=3D=3Dariel.ac.il|ccl.net]=FE =E1=F9=ED Olasunkanmi Lukman Olawale = walecomuk(a)yahoo.co.uk =FE[owner-chemistry|ccl.net]=FE =FE=FE=F0=F9=EC=E7: =E9=E5=ED =F8=E1=E9=F2=E9 04 =EE=F8=F5 2015 08:29 =FE=FE=E0=EC: =E7=E9=E4 =F7=E5=F8=F0=E5=E5=E9=F5 - =E3=F8/Haya Kornweitz - = Dr' =FE=FE=F0=E5=F9=E0: CCL: Metal-Ligand non-covalent attack Dear All, I am considering a multidentate ligand with different donor atoms. I like to predict the most probable site of attack by a metal atom/ion with= out carrying out molecular dynamics simulation. I think of dropping the metal atom arbitrarily around the ligand and carry = out geometry optimization. Perhaps, I will observe where the metal tends to= bind. Do you think this is a good idea? Will it be appropriate to do this with G0= 9W? I welcome your opinions. Regards. Lukman Olawale Olasunkanmi Current Address: Department of Chemistry, Faculty of Agriculture, Science and Technology, North West University (Mafikeng Campus), South Africa. Cell: +27710156252 OR +27747614116 Permanent Address: Department of Chemistry, Obafemi Awolowo University, Ile-Ife, Nigeria. Cell: +234 805 240 1564 --_000_B992128A8C4FA540998F86BAF7732773015B82656EYOSHMAIL1yosh_ Content-Type: text/html; charset="windows-1255" Content-Transfer-Encoding: quoted-printable

You can calculate energy and decide what is the most probable site, according to thermodynamics.

I don't know G0W, but I know that you ca= n do it with G09.

Haya

=EE: =FE=FEowner-chemistry+hayak=3D= =3Dariel.ac.il|ccl.net =FE[owner-chemistry+hayak=3D=3Dariel.ac.il|ccl.n= et]=FE =E1=F9=ED Olasunkanmi Lukman Olawale walecomuk(a)yahoo.co.uk =FE[own= er-chemistry|ccl.net]=FE
=FE=FE=F0=F9=EC=E7: =E9=E5=ED =F8=E1=E9=F2=E9 04 =EE=F8=F5 2015= 08:29
=FE=FE=E0=EC: =E7=E9=E4 =F7=E5=F8=F0=E5=E5=E9=F5 - =E3=F8/Haya Kornw= eitz - Dr'
=FE=FE=F0=E5=F9=E0: CCL: Metal-Ligand non-covalent attack

Dear All,

I am considering a multidentate ligand with diffe= rent donor atoms.

I like to predict the most probable site of attac= k by a metal atom/ion without carrying out molecular dynamics simulation.

I think of dropping the metal atom arbitrarily ar= ound the ligand and carry out geometry optimization. Perhaps, I will observ= e where the metal tends to bind.

Do you think this is a good idea? Will it be appr= opriate to do this with G09W?

I welcome your opin= ions.

Regards.

Lukman Olawale= Olasunkanmi

Current Address:
Department of Chemistry,
Faculty of Agriculture, Science and Technology,
North West University (Mafikeng Campus),
South Africa.
Cell: +27710156252 OR +27747614116

Permanent Address:
Department of Chemistry,
Obafemi Awolowo University,
Ile-Ife,
Nigeria.
Cell: +234 805 240 1564

--_000_B992128A8C4FA540998F86BAF7732773015B82656EYOSHMAIL1yosh_-- From owner-chemistry@ccl.net Wed Mar 4 09:15:01 2015 From: "abeer abbas mohammed a.hasb=compchem.net" To: CCL Subject: CCL: software for mapping the binding site Message-Id: <-51079-150303160550-18118-Q1QY/E7gpHW5oeWuhqNlKw++server.ccl.net> X-Original-From: "abeer abbas mohammed" Date: Tue, 3 Mar 2015 16:05:45 -0500 Sent to CCL by: "abeer abbas mohammed" [a.hasb]*[compchem.net] Dear All We need a software like GRID for mapping the binding site for proteins but for free Thanks in advance From owner-chemistry@ccl.net Wed Mar 4 09:50:01 2015 From: "Oellien, Frank frank.oellien_._abbvie.com" To: CCL Subject: CCL: 1. Call For Papers - European Conference on Computational Chemistry 2015, Fulda, Germany Message-Id: <-51080-150304032652-16831-IcFp0mYj7U8kLFUvkM4qqQ||server.ccl.net> X-Original-From: "Oellien, Frank" Content-Language: de-DE Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Wed, 4 Mar 2015 08:23:36 +0000 MIME-Version: 1.0 Sent to CCL by: "Oellien, Frank" [frank.oellien-,-abbvie.com] 1. CALL FOR PAPER 10. European Conference on Computational Chemistry (EUCO-CC) August 31 - September 3, 2015 Fulda, Germany The joint local organizing committee by the Chemistry-Information-Computers division (CIC) of the German Chemical Society (GDCh) and the Working Group of Theoretical Chemistry (AGTC) cordially invites you on behalf of the division of Computational Chemistry (DCC) of the European Association of Chemical and Molecular Sciences (EuCheMS) to participate at the 10. European Conference on Computational Chemistry, http://www.euco-cc-2015.org The conference will reflect and highlight recent developments and trends in computational chemistry and its impact on applied sciences. EuCO-CC 2015 will provide an unique information and communication platform and will span a wide range of subjects related to computational chemistry, theoretical chemistry, material sciences, biology and drug design and from fundamental academic research to industrial applications. You are all warmly welcomed to share your most recent findings and ideas as talk, poster, research telegram or application demo on the following topics and themes: Drug Design meets Theoretical Chemistry Computational Chemistry of Biomolecules and Biological Systems Computational Material Sciences Electronic Structure and Complex Properties of Molecular Systems Molecular Dynamics and Kinetics Quantum Mechanics and Molecular Mechanics Condensed Phase Catalysis and Inorganic Systems Virtual Environments in Computational Sciences Confirmed Speakers: Margareta Blomberg, Stockholm/SE Ria Broer, Groningen/NL Holger Gohlke, Dusseldorf/DE Benedetta Mennucci, Pisa/IT Christian Ochsenfeld, Munich/DE Maria Joao Ramos, Porto/PT Gabor Terstyanszky, London/UK Walter Thiel, Muhlheim an der Ruhr/DE The scientific program will be completed by exhibitors presenting latest methods and applications in the field of computational chemistry. More information can be found on the conference webpage http://www.euco-cc-2015.org or in the Call for Papers: http://www.euco-cc-2015.org/assets/euco-cc2015_invitation.pdf We are looking forward to seeing you in Fulda! The organizers ________________________________ AbbVie Deutschland GmbH & Co. KG Sitz der Gesellschaft: Wiesbaden - Registergericht: AG Wiesbaden HRA 9790 Persönlich haftende Gesellschafterin: AbbVie Komplementär GmbH Sitz der persönlich haftenden Gesellschafterin: Wiesbaden - Registergericht: AG Wiesbaden HRB 26371 Geschäftsführer: Alexander Wuerfel, Dr. Friedrich Richter, William J. Chase Aufsichtsratsvorsitz: Azita Saleki-Gerhardt This communication may contain information that is proprietary, confidential, or exempt from disclosure. If you are not the intended recipient, please note that any other dissemination, distribution, use or copying of this communication is strictly prohibited. Anyone who receives this message in error should notify the sender immediately by telephone or by return e-mail and delete it from his or her computer. Diese Kommunikation kann Informationen enthalten, die geheim, vertraulich oder hinsichtlich der Offenlegung beschränkt sind. Wenn Sie nicht der beabsichtigte Empfänger sind, nehmen Sie bitte zur Kenntnis, dass jede Weitergabe, Verteilung, Verwendung oder Vervielfältigung dieser. Kommunikation strikt untersagt ist. Jeder, der diese Nachricht fehlerhaft erhält, sollte den Sender unverzüglich telefonisch oder durch Rücksendung der E-Mail benachrichtigen und diese von seinem oder ihrem Computer löschen. From owner-chemistry@ccl.net Wed Mar 4 10:25:01 2015 From: "Acioli, Paulo p-acioli]|[neiu.edu" To: CCL Subject: CCL: Metal-Ligand non-covalent attack Message-Id: <-51081-150304042929-19696-Ye3ekbgc27q4UYy90acDrA^-^server.ccl.net> X-Original-From: "Acioli, Paulo" Content-Type: multipart/alternative; boundary=047d7b6226e230f7790510731623 Date: Wed, 4 Mar 2015 06:29:23 -0300 MIME-Version: 1.0 Sent to CCL by: "Acioli, Paulo" [p-acioli-,-neiu.edu] --047d7b6226e230f7790510731623 Content-Type: text/plain; charset=UTF-8 This approach might work. However, the number of different geometry optimization that it might require can be really large. It seems more sensible to perform molecular dynamics simulations. Paulo Acioli, Chair Earth Science and Physics Associate Professor of Physics Department of Physics and Astronomy Northeastern Illinois University 5500 North St. Louis Avenue, Chicago, IL 60625 Phone: (773) 442-4733 p-acioli:-:neiu.edu *http://www.neiu.edu/academics/college-of-arts-and-sciences/departments/physics * On Wed, Mar 4, 2015 at 3:29 AM, Olasunkanmi Lukman Olawale walecomuk(a) yahoo.co.uk wrote: > Dear All, > I am considering a multidentate ligand with different donor atoms. > I like to predict the most probable site of attack by a metal atom/ion > without carrying out molecular dynamics simulation. > > I think of dropping the metal atom arbitrarily around the ligand and carry > out geometry optimization. Perhaps, I will observe where the metal tends to > bind. > > Do you think this is a good idea? Will it be appropriate to do this with > G09W? > I welcome your opinions. > > Regards. > > Lukman Olawale Olasunkanmi > > Current Address: > Department of Chemistry, > Faculty of Agriculture, Science and Technology, > North West University (Mafikeng Campus), > South Africa. > Cell: +27710156252 OR +27747614116 > > Permanent Address: > Department of Chemistry, > Obafemi Awolowo University, > Ile-Ife, > Nigeria. > Cell: +234 805 240 1564 > --047d7b6226e230f7790510731623 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

This approach might work. However, the number of different= geometry optimization that it might require can be really large. It seems = more sensible to perform molecular dynamics simulations.=C2=A0

<= div dir=3D"ltr">

Paulo Acioli, Chair Earth Science and Physics=C2=A0=

Associate Professor of Physics=C2=A0

<= p style=3D"color:rgb(0,0,0);direction:ltr;font-size:11pt;margin:0px;font-fa= mily:Arial;padding:0px">Department of Physics and Astronomy

Northeastern= Illinois University

5500 North St. Louis Avenue, Chicago, IL 606= 25

Phone: (773) 442-4733

p-acioli:-:neiu.edu

http://ww= w.neiu.edu/academics/college-of-arts-and-sciences/departments/physics

On Wed, Mar 4, 2015 at 3:29 AM, Olasunkanmi = Lukman Olawale walecomuk(a)yahoo.co.uk <= span dir=3D"ltr"><owner-chemistry:-:ccl.net> wrote:
= Dear All,
I am considering a multi= dentate ligand with different donor atoms.
I like to predict the most probable site of attack by a metal atom/ion w= ithout carrying out molecular dynamics simulation.

I think of dropping the = metal atom arbitrarily around the ligand and carry out geometry optimizatio= n. Perhaps, I will observe where the metal tends to bind.

Do you think this= is a good idea? Will it be appropriate to do this with G09W?
<= div dir=3D"ltr">I welcome your opinions.

Regards.
=C2=A0
Lukman Olawale Olasunkanmi
=
Current Address:
<= /font>Depa= rtment of Chemistry,
Faculty of Agriculture, Science and Te= chnology,
North West University (Mafikeng Campus),
South Africa.
Cell: +27710156252 OR +27747614116<= br>
Perm= anent Address:
Department of Chemistry,
Oba= femi Awolowo University,
Ile-Ife,
Nigeria.<= br>Cell: +234 805 240 1564