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_--