Davor = Sakic

Department of General and Inorganic = Chemistry
Faculty of Pharmacy and Biochemistry, www.pharma.hr
University of = Zagreb
Ante Kovacica 1
10000 = Zagreb
Croatia
davor.sakic||gmail.com
dsakic||pharma.hr

On 11. sij. 2011., at 05:34, Alavi, Saman = Saman.Alavi!A!nrc-cnrc.gc.ca wrote:

Hi = Aaron,

You may want to look at DL_FIELD which is a new utility = for constructing the FIELD file for use in DL_POLY. It is free of charge = and only requires registration.

An alternative is to use the AMBER "antechamber" = program to determine the atom types, count (and list) = bounds between the atoms (and harmonic force constants between = them,) angles and harmonic angle bend harmonic force constants, = dihedrals (proper and improper) along with the related = parameters, etc. according to the AMBER force field functions. = Parameters for many types of potential (including OPLS) are = available in AMBER. Once you get the list of bonds, angles, dihedrals = > from the antechamber program, it is a much easier task to prepare the = DL_POLY FIELD file. I can send a more detailed description of the = procedure if you have access to AMBER and antechamber.

I hope this = helps.

Best regards,
Saman Alavi

From: owner-chemistry+saman.alavi=3D= =3Dnrc.ca{:}ccl.net [owner-chemistry+saman.alavi=3D=3Dnrc.ca{:}ccl.net] = On Behalf Of Deskins, N Aaron nadeskins++WPI.EDU = [owner-chemistry{:}ccl.net]
Sent: January-10-11 9:29 = AM
To: Alavi, = Saman
Subject: CCL: Force field = calculations-getting started

Hello fellow CCL=92ers,

  I find = myself increasingly in need of running some force field calculations = (e.g. OPLS) for organic/biological molecules, and am looking for the = best way to get started. I come from an electronic structure background = where making an input file is pretty straight-forward. Choose atomic = coordinates (xyz), basis set, methodology, and run the = calculation.

  Setting = up an input file for the various molecular mechanics methods however = seems more complicated. You can start with the xyz atomic coordinates, = but you also have to worry about various atom types for the same = element, atom connectivity, etc.

Can anyone suggest = some software/website/tutorial that would help in setting up an input = file?

  I=92m leaning towards using = DL_POLY (I have experience with this code for =91simpler=92 systems) = with the OPLS force field, but this isn=92t set in stone. OPLS seems to = be widely used for the types of molecules I=92m interested in = (organics).

Thank you,

Assistant Professor
Worcester Polytechnic = Institute
Worcester, MA
To: CCL Subject: CCL: Pioglitazone Tautomers Message-Id: <-43598-110111040352-19746-E6crDHqgNHE/cWGbsuUmzQ:_:server.ccl.net> X-Original-From: Gabriele Cruciani Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Tue, 11 Jan 2011 10:03:31 +0100 MIME-Version: 1.0 Sent to CCL by: Gabriele Cruciani [gabri::chemiome.chm.unipg.it] MoKa calculations in water (Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases J. Chem. Inf. Model., 2009, 49 (1), pp 68–75 ). Moreover, this is confirmed by experimental evidence: pioglitazone is a weak acid (pKa 6.4) and the pKa value is in agreement with the diketone form, not with the other hydroxyl tautomeric forms. Gabriele Cruciani > How do you know that the first tautomer (diketone) is the most stable at pH > 7.0? > > Thanks, > Nancy > > > > On Mon, Jan 10, 2011 at 4:16 AM, Gabriele Cruciani gabri(0) > chemiome.chm.unipg.it wrote: > >> >> Sent to CCL by: Gabriele Cruciani [gabri##chemiome.chm.unipg.it] >> Nancy, >> the first form you reported is the most stable in water at pH 7.0. >> However, the fact that one form is more stable than another in water does >> not help you to understand which form will be more 'relevant' for docking. >> In protein the tautomeric equilibria may produce and stabilize different >> forms according to the complementary site. There are examples of tautomeric >> form in protein not stable in water, where the energy difference is more >> than 5 Kcal/mol. >> >> MoKa software (www.moldiscovery.com) is fast and accurate to produce >> tautomer stable in water, but it can produce also all the (plausible) >> tautomeric forms. >> >> Then, a possibility is to dock them into your protein, to see if docking >> methods may differentiate their binding. >> >> Gabriele Cruciani >> >> >> >> >> Hi All, >>> >>> I am performing molecular docking and molecular dynamics simulations of >>> the >>> thiazolidinedione pioglitazone binding to the PPAR-gamma receptor protein >>> (PDB ID: 1ZGY). The thiazolidinedione ring can exist in numerous >>> different >>> tautomeric states; I have attached a figure depicting several of them. >>> Which tautomer would be dominant at the physiological pH of ~7.0? >>> >>> Also, are there any software programs that can predict which tautomer >>> would >>> be correct? >>> >>> Thanks in advance, >>> Nancyhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: >> http://server.ccl.net/chemistry/announcements/conferences/> >> >> > From owner-chemistry@ccl.net Tue Jan 11 07:53:01 2011 From: "Wendy Warr wendy---warr.com" To: CCL Subject: CCL: Events listing Message-Id: <-43599-110111075130-25015-oB4mxsLHohZUVKDDCjYRGw#server.ccl.net> X-Original-From: "Wendy Warr" Date: Tue, 11 Jan 2011 07:51:29 -0500 Sent to CCL by: "Wendy Warr" [wendy##warr.com] May we draw your attention to our 2011 events page at http://warr.com/meetings.html. If your favorite meeting is missing please use the form at http://warr.com/form.html to alert us. We advertise a fairly eclectic mix: broadly speaking, meetings that will interest computational chemists in drug discovery, research information specialists and library and information professionals. Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy++warr.com http://www.warr.com From owner-chemistry@ccl.net Tue Jan 11 08:28:00 2011 From: "Keith Refson krefson]|[gmail.com" To: CCL Subject: CCL:G: Phonon calculation ... Message-Id: <-43600-110111031314-1773-85SrheIaI6XdYE4GVF//aA[#]server.ccl.net> X-Original-From: Keith Refson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 11 Jan 2011 08:12:37 +0000 MIME-Version: 1.0 Sent to CCL by: Keith Refson [krefson-x-gmail.com] Dear Jerome, There is a CASTEP email discussion list which you may sign up for at http://www.jiscmail.ac.uk/CASTEP, and you will find more information in the phonons user guide hosted at http://www.castep.org. Your question suggests an understandable confusion about the meaning of the ambiguous term "k-points" in the periodic electronic structure calculation. What you called "energy k-points" is really the grid of wavevectors for *electronic states* used for the integrations in reciprocal space for describing the infinite periodic system of electrons. Phonon calculations also require a description of the electronic states, and indeed it only makes sense to use the *same* grid as for the optimization calculation. Otherwise the phonon calculation will have a different level of convergence from the optimization. That would shift the structure away from the equilibrium configuration which is a prerequisite of a phonon calculation. But the term a "50x50x50 kpoint grid" of phonons is usually used to describe a set of calculations with wavevectors of the *phonons* computed on a dense grid. (50x50x50 is actually feasible at a sensible computational cost if using the Fourier interpolation or supercell methods.) Such a fine grid might be useful for computing a very accurate phonon DOS. Try to bear in mind that the concepts of electron and phonon wavevectors are distinct and describe different physics. The *electronic* k-point grid required for a calculation is independent of and can be very different from the *phonon* grid. sincerely Keith Refson On 08/01/11 09:04, Jerome Kieffer jerome.Kieffer%esrf.fr wrote: > I am pretty new to PW-DFT (with Castep) but I have a bit background > with Gaussian ( G'03 and others). > > I wonder if it makes sense to calculate phonons on 50x50x50 k-points > with energy k-points are only 5x5x5 ? (regardless to resources > consumed) > > With gaussian basis set it would not make sense to calculate > frequencies with triple-Zeta basis whereas energy optimisation is > only made with double-Zeta. > > On the other hand does it make sense to calculate phonons on 5x5x5 > k-points and energy optimized on 10x10x10 ? > > Thanks for your help. From owner-chemistry@ccl.net Tue Jan 11 09:03:00 2011 From: "Krishna Chaitanya Gunturu krishnachaitanya.gunturu|*|gmail.com" To: CCL Subject: CCL: problem with G09 wave function Message-Id: <-43601-110111011005-24409-MKOnjLcvikrgO1t75/TkYQ,,server.ccl.net> X-Original-From: "Krishna Chaitanya Gunturu" Date: Tue, 11 Jan 2011 01:10:04 -0500 Sent to CCL by: "Krishna Chaitanya Gunturu" [krishnachaitanya.gunturu|*|gmail.com] Dear CCL'ers I am trying to generate wave function for a heterocycle molecule which is expected to show diradical character. So I started with simple CH3 radical and there I could generate wave functions for total spin, alph-spin and beta-spin properly (here properly means in wave function files I could see proper occupation numbers and electron distribution between alpha and beta spins). But when it comes to my molecule, in beta spin wave function I could not find any MO with occupation 1 or near to 1. Most of the MOs are with negligible occupation numbers and even total MOs from alpha and beta spins are not matching with the total MOs in total spin wave function. But when I use UB3LYP method I could find the matching between occupation numbers and total MOs from these three wave functions. But surprisingly for CH3 radical even restricted method (B3LYP/6-31G**) gives properly, then why not for my molecule. I even tried with CCSD method also but failed. I would be great-full if some one rectify me if I am in wrong direction or having wrong concept about wave function generation. Thanking you Best Regards Dr. G. Krishna Chaitanya Assistant Professor School of Chemical Sciences SRTM University Nanded-431 606 India From owner-chemistry@ccl.net Tue Jan 11 09:39:01 2011 From: "Paul Fleurat-Lessard Paul.Fleurat-Lessard++ens-lyon.fr" To: CCL Subject: CCL:G: MOPAC job,which other way? Message-Id: <-43602-110110045732-17265-yE/IonOS8NCeWaM0Q6MGiQ .. server.ccl.net> X-Original-From: Paul Fleurat-Lessard Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 10 Jan 2011 10:57:18 +0100 MIME-Version: 1.0 Sent to CCL by: Paul Fleurat-Lessard [Paul.Fleurat-Lessard]_[ens-lyon.fr] Hi, Another option is Gabedit. It is a freely available code that works on Linux, Mac and Windows. It is a grahical interface for many ab initio code such as Mopac2009, Gaussian, Firefly (ex-PC Gamess), QChem and others: http://sites.google.com/site/allouchear/Home/gabedit Regards, Paul. Le 09/01/2011 00:11, Thomas Patko tpatkoa/gmail.com a écrit : > I typically run MOPAC 2009 using WebMO whether on Linux, Mac or Windows: > > http://www.webmo.net/ > > The offer support for MOPAC 2009, and there is a fully functional free version > available (although some features are restricted to the commercial version). > > Cheers, > > Thomas > > On Sat, Jan 8, 2011 at 11:51 AM, Olawale Lukman Olasunkanmi waleolasunkanmi ~ > gmail.com > wrote: > > > Sent to CCL by: "Olawale Lukman Olasunkanmi" [waleolasunkanmi__gmail.com > ] > when I want to run calculations with MOPAC I go thus: > - I draw the molecule with chemdraw > - I save the 3D model as a mopac input file > - I then open the saved file with mopac > the geometry optimization is done automatically, using default settings. > But the problem is, I need more than the default settings. I want to use the > mopac keywords. Kindly, explain how I can do it so that I can use the > various keywords to suite my calculations. > Thank you.> > > > E-mail to subscribers: CHEMISTRY..ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST..ccl.net > or use> > > -- Fleurat-Lessard Paul, Assistant Professor Laboratoire de Chimie e-mail: Paul.Fleurat-Lessard-,-ens-lyon.fr Ecole Normale Supérieure de Lyon Tel: + 33 (0)4 72 72 81 54 46, Allée d'Italie Fax: + 33 (0)4 72 72 88 60 69364 Lyon Cedex 07 From owner-chemistry@ccl.net Tue Jan 11 16:10:00 2011 From: "Rinderspacher, Berend (Cont, ARL/WMRD) berend.rinderspacher(a)us.army.mil" To: CCL Subject: CCL:G: How to calculate Hyperpolarizability using G03 Message-Id: <-43603-110111140733-14106-Usu0dEtqcuEEaU8x86m3Dw[#]server.ccl.net> X-Original-From: "Rinderspacher, Berend (Cont, ARL/WMRD)" Content-class: urn:content-classes:message Content-Type: multipart/signed; protocol="application/x-pkcs7-signature"; micalg=SHA1; boundary="----=_NextPart_000_004D_01CBB198.D649FEB0" Date: Tue, 11 Jan 2011 14:07:13 -0500 MIME-Version: 1.0 Sent to CCL by: "Rinderspacher, Berend (Cont, ARL/WMRD)" [berend.rinderspacher * us.army.mil] This is a multi-part message in MIME format. ------=_NextPart_000_004D_01CBB198.D649FEB0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Veerpendian, If you use plain "Polar" and put '#p' in your route section you will find a nice section detailing (hyper)polarizabilities as outlined by http://www.gaussian.com/g_tech/g_ur/k_polar.htm where you should find all the necessary information. Sincerely, Christopher -----Original Message----- > From: owner-chemistry+berend.rinderspacher==us.army.mil(!)ccl.net [mailto:owner-chemistry+berend.rinderspacher==us.army.mil(!)ccl.net] On Behalf Of veera pandian ponnuchamy veera.pandi33[a]gmail.com Sent: Monday, January 10, 2011 5:53 AM To: Rinderspacher, Berend (Cont, ARL/WMRD) Subject: CCL:G: How to calculate Hyperpolarizability using G03 Sent to CCL by: "veera pandian ponnuchamy" [veera.pandi33(_)gmail.com] I am a beginner in computational chemistry doing my M.Sc project on prediction of hyperpolarizability of organic molecule using Gaussian 03/09. When I use polar=enonly in the route section, the program completed successfully. I dont know which value I have to take from the output to get the hyperpolarizability? Whether my keyword is right or wrong? Any suggestions will be helpful Thanks in advance. 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multipart/alternative; boundary=0015174734b60a793b0499985052 --0015174734b60a793b0499985052 Content-Type: text/plain; charset=ISO-8859-1 Hi All, Using MarvinSketch v5.3.3 (ChemAxon software), the predicted pKa value of the acidic hydrogen on the thiazolidinedione ring of pioglitazone is 4.57 (see attached "Figure_1.gif"). Therefore, the predominant species at pH 7.0 predicted by MarvinSketch is the one depicted in "Figure_2.gif". The different tautomeric forms predicted by MarvinSketch are shown in "Figure_3.gif". Can anyone explain where these predictions come from, and if they are correct? Thanks, Nancy On Mon, Jan 10, 2011 at 4:16 AM, Gabriele Cruciani gabri(0) chemiome.chm.unipg.it wrote: > > Sent to CCL by: Gabriele Cruciani [gabri##chemiome.chm.unipg.it] > Nancy, > the first form you reported is the most stable in water at pH 7.0. > However, the fact that one form is more stable than another in water does > not help you to understand which form will be more 'relevant' for docking. > In protein the tautomeric equilibria may produce and stabilize different > forms according to the complementary site. There are examples of tautomeric > form in protein not stable in water, where the energy difference is more > than 5 Kcal/mol. > > MoKa software (www.moldiscovery.com) is fast and accurate to produce > tautomer stable in water, but it can produce also all the (plausible) > tautomeric forms. > > Then, a possibility is to dock them into your protein, to see if docking > methods may differentiate their binding. > > Gabriele Cruciani > > > > > Hi All, >> >> I am performing molecular docking and molecular dynamics simulations of >> the >> thiazolidinedione pioglitazone binding to the PPAR-gamma receptor protein >> (PDB ID: 1ZGY). The thiazolidinedione ring can exist in numerous >> different >> tautomeric states; I have attached a figure depicting several of them. >> Which tautomer would be dominant at the physiological pH of ~7.0? >> >> Also, are there any software programs that can predict which tautomer >> would >> be correct? >> >> Thanks in advance, >> Nancyhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > --0015174734b60a793b0499985052 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi All,

Using MarvinSketch v5.3.3 (ChemAxon software), the predicted= pKa value of the acidic hydrogen on the thiazolidinedione ring of pioglita= zone is 4.57 (see attached "Figure_1.gif").=A0 Therefore, the pre= dominant species at pH 7.0 predicted by MarvinSketch is the one depicted in= "Figure_2.gif".=A0 The different tautomeric forms predicted by M= arvinSketch are shown in "Figure_3.gif".

Can anyone explain where these predictions come from, and if they are c= orrect?

Thanks,
Nancy

On Mo= n, Jan 10, 2011 at 4:16 AM, Gabriele Cruciani gabri(0)chemiome.chm.unipg.it <owner-chemistry|-|ccl.net> = wrote:

Sent to CCL by: Gabriele Cruciani [gabri##chemiome.chm.unipg.it]
Nancy,
the first form you reported is the most stable in water at pH 7.0.
However, the fact that one form is more stable than another in water does n= ot help you to understand which form will be more 'relevant' for do= cking. In protein the tautomeric equilibria may produce and stabilize diffe= rent forms according to the complementary site. There are examples of tauto= meric form in protein not stable in water, where the energy difference is m= ore than 5 Kcal/mol.

MoKa software (ww= w.moldiscovery.com) is fast and accurate to produce tautomer stable in = water, but it can produce also all the (plausible) tautomeric forms.

Then, a possibility is to dock them into your protein, to see if docking me= thods may differentiate their binding.

Gabriele Cruciani

Hi All,

I am performing molecular docking and molecular dynamics simulations of the=
thiazolidinedione pioglitazone binding to the PPAR-gamma receptor protein (PDB ID: 1ZGY). =A0The thiazolidinedione ring can exist in numerous differe= nt
tautomeric states; I have attached a figure depicting several of them.
Which tautomer would be dominant at the physiological pH of ~7.0?

Also, are there any software programs that can predict which tautomer would=
be correct?

Thanks in advance,
Nancy

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looking for a sigle source of the best possible treatment on this topic..Any help in this regard would be gratefully acknowledged.