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

3D""==


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

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