Re: QSAR - Cation-Pi interactions

Hi all group fellows

I need some help if some one can spare his or her time for me. I need to make back up hard disk of my system I'll be glad if some one can tell me how to copy one hard disk to another hard disk

My old 80 GB hard disk contain two operating system windows and Linux and I wish if I can copy whole hard disk to a new blank hard disk. I'm not sure if I need black hard disk of 80 GB or I can use 120 GB hard disk also.

Thanks in advance

Zaheer

*************************************************
Dr. Zaheer-ul-Haq Qasmi
Assistant Professor
International Center for Chemical Sciences
HEJ Research Institute of Chemistry
University of Karachi,
Karachi - 75270
Pakistan
Home # +92-21-4590-426
Office # +92-21-9243-232 (Ext. 178)
Mobile # +92-300-2512436
Fax # +92-21-9243-190

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  ----- Original Message -----
  From: Amiram Goldblum
  To: qsar_society _ accelrys.com
  Sent: Tuesday, August 03, 2004 1:51 AM
  Subject: Re: QSAR - Cation-Pi interactions

  Dear Dr. Jones,

  If you are using Molecular mechanics with MM (molecular mechanics)
  force fields, there are no electrons involved and you can not
  learn anything about orbital energies. Those can only be studied
  by Quantum mechanics approaches. The issue of using semiempirical
  vs. ab initio (and there are many options in each of them)
  should primarily be determined by the "resolution" of the
  experiments that you wish to compare to. I suspect that if
  you wish to compare to biological results, try first some
  semiempirical QM method such as those that may be found
  in the MOPAC packages (AM1, PM3 etc..). You could
  later try a QM/MM approach if you need to look at larger systems.

  Good luck,

  Amiram Goldblum
  At 03:28 02/08/2004, you wrote:

    NB: Unless you reset the To: line, your reply goes to the entire list
    ---

    Please help a novice. I am a neurologist who is trying to
    learn to use computational chemistry for certain
    applications in understanding drug action. I have been
    experimenting with molecular dynamics to study the effects
    of cations on the orbital energies of aromatic systems in
    small molecules. Is this a valid approach? Is there a
    superior approach? Are semi-empirical or ab initio, or DFT
    methods capable/better for handling such "non-bonded"
    interactions?

    Sincerely,

    GLJones, MD
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  *************************************************************************
  Amiram Goldblum, Ph.D. Cell: 972-54-653292
  Professor of Medicinal Chemistry Tel: 972-2-6758701
  Molecular Modeling and Drug Design Fax: 972-2-6758925
  Department of Medicinal Chemistry and Natural Products
  School of Pharmacy, Hebrew University of Jerusalem
  ISRAEL 91120 email: amiram() vms.huji.ac.il
  Internet: http://www.md.huji.ac.il/models/
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Received on 2004-08-11 - 04:37 GMT