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OFFLINE Internet Resources generated by Dr.Aravamudhan for this occasion
1. ISC2012            2. IBS2012

WEBPAGE     for     EVENTS 2012       TO      PARTICIPATE --- Dr. S. Aravamudhan
A link   HERE   with postings on EVENTS 2011(January-March).

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99th ISC 2012 KIIT University Bhbanehwar
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Top row in the table are the 3 pages of Filled in appllication form
The second row are correspondences with ISC secretariat
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Filled FORM Page 2
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Filled FORM Page 3
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Filled FORM Page 4

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Participation in 98th ISC:2011
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Correspondences with
99ISC Secratriat
    Download Link: Itinerary            
There was a change in the itinerary of schedules:
The journey from Bhubaneshwar to Chennai was altered;
Dr.Aravamudhan reached Chennai only in the Morning hours
of 9th Jan., instead of the evening hours of 8th Jan. 2012

This Abstract was sent late to Sectional President with request for possible discretion to condone the delay


Fragmenting the Total Moment of a Magnetized Specimen;
the Scalar and Vector Potentials in Magnetism Revisited

Department of Chemistry
North Eastern Hill University
Shillong 793003 Meghalaya

Some of the recent considerations on calculation of induced field distribution within a magnetized specimen required fragmenting the total moment conveniently for the point dipole approximation to be rendered more valid than what was hitherto possible. Then the definitions of the H field and the B field, which require invoking a Vector Potential, seem to becoming less tangible and in particular, to prescribe a procedure for use in chemical contexts requires sorting out this newly arising vagueness about these physical quantities. An effort would be made to clarify the kind of approaches and stand points to this particular procedure of dividing magnetic moments.

Above text of Abstract word Count:100

Suggested reading:
Dividing a Magnetic Moment and Distributing the Parts, can it ensure a Better Validity of the Point Dipole Approximation?
And also in the Proceedings of the 96th ISC, held at NEHU Shillong
When A Magnetic Moment Is Subdivided, Do The Fragmented Moments Interact Among Themselves?
Along with the abstract the FULL PAPER manuscript was also submitted.
CLICK HERE  to download the manuscript of Full Paper sent on this occasion

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The above image was scanned and furnished (at Anna Nagar, Chennai-residence) on 9th Jan. 2012 soon after the participation
In view of the effort to evolve a  INNOVATIVE  strategy at North eastern Hill University,  to cope with the advances in the "Magnetic Resonance Spectroscopy"  and at the same time to  improve the Curricula at the School and College levels  to prepare appropriately to grasp the advanced aspects at the Higher Educational Streams, it has been found necessary to encourage "need based learning"  of the E-Learning tools and digitization and data storage & presentation. The Public lecture by Dr.Chidmabarm is a timely contribution to know more about the INNOVATION in teaching & reasearch.

Comments of Delegate:-98th ISC 2011

Archive : Public Lecture
- Dr.R.Chidambaram, Principal Scientific Advisor to GoI
Research and Innovation: Many Dimensions


Tuesday , January 3, 2012, 17.00pm � 17.45pm
Venue : Campus � 6 Auditorium

Public Lecture

Principal Scientific Adviser to Govt. of India
�Research and Innovation: Many Dimensions�

Chairman Dr. Srikumar Banerjee
Chairman, Atomic Energy Commission
The original Source:Live recording

The photo picture below was furnished on 11th Jan. 2012
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CLICK on this photo image to display the  website of ISC2012 These pictures are from the ISC2012-website HomePage slide show.   Education in home room.  Popularizing Science. A Synopsis  of the contents of a Ph.D. thesis.   A Repository of specialized research work.
The photo picture below was furnished on 11th Jan. 2012
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In this Lecture� NMR technique finds a description for knowledgeable  layman ; and the
illustrated NMR applications evidenced the  emergence  of an absolutely essential techniquefor the benefit of mankind.

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IBS2012 at Guindy Campus, University of Madras
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Submission of Abstract Submitted Text of the ABSTRACT is posted below in this page
ACCEPTANCE  of the ABSTRACT (TEXT below) from the Convener IBS2012
The Registration Fee Rs.1000/- paid.  by Dr.Aravamudhan,
vide IBS2012-Receipt dated 19/01/2012 from the Symposium Registrration Desk.

ABSTRACT (submitted)

NMR Structure of Biological Macromolecules:
Quantum Chemical Considerations on the Contributing Structures; for the
Possibility of �Averaged Single-Molecule NMR Spectrum�

Department of Chemistry
North Eastern Hill University
Shillong 793022 Meghalya

This contribution may be considered to be in pursuance of the contents of cited reference (1). The familiar Karplus equation for the Vicinal Proton coupling constants (the dihedral dependence of �J� values for the couplings protons through the peptide bond) has been successfully applied whenever it is possible to measure the conformation dependent J values. However, such angle dependence and bond length dependences (structure parameters determining the conformation of macromolecules) require the derivative for the variation of Chemical shifts with respect to the corresponding parameters. The state of such calculations as reported in early publications (2) contain introductory materials for the calculation of derivatives. Moreover, what was stated as wanted seems to be the driving force even for the current context for such calculations. Mostly the calculations on macromolecules currently use the Molecular Mechanics Methods. The Quantum Chemical methods are the preferred ones for smaller molecules. The details such as the derivatives with respect to variable structure parameters (which are the degrees of freedom that render the fluctuations possible) are effectively obtained by Quantum Chemical Calculations. Obviously, a calculation on smaller molecules has to be made to lead to implement theoretically the variations in macromolecular structures. A combination of Molecular Mechanics and Quantum Mechanics (3) is being used in the context of large-scale computations in Bioinformatics. In any case it becomes important to realize the necessities of calculations on model molecules, which are meant to explore the physically realistic trends (4), that could be determining factors for the Global Optimizations on macromolecules as pointed out in the recent report.

Hence, in this report it is intended to note the trends of variations in the vicinal protons Chemical shifts with the (peptide bond) dihedral angle and consider the possibilities of arriving at a single structure for an average confirmation that could be convincing from the point of view of quantum chemical methods. A dipeptide constituting a glycine and a valine residue has been modeled for a torsion (rotational) variation. The approach is to use the (operationally) simplest available software for the quantum chemical calculation and use the SCF method with the STO 3G basis set to sample the variations for a convenient visual inspection to ascertain the till now available trends on such results. The basis set dependences and other gauge related uncertainties have been mentioned earlier (2) and subsequently these requirements have been incorporated appropriately into the software, but for the present purpose the most often used (in the earlier contexts of biological quantum chemistry) STO 3G basis set has been used. No effort has been made to find out from the literature as to the real occurrence of this model peptide. The online calculation software (5) used in this study is a convenient tool to make a beginning with such approaches and infer specific aspects on the trends relevant for macromolecular structure variations as would be demonstrated in this report. The calculated output can be conveniently archived (6) for appropriate retrieval and illustrations.

(2) (a) Some Recent ab initio Calculations of the NMR Chemical Shift, D.B.Chesnut, in Annual Report on NMR Spectroscopy, Vol. 21, Pages 51-97, Academic Press 1989, PP 68, Sect.IIIB and PP 77 Sect. IV.   (b)  (c) Supercomputing facility IIT, Delhi, in particular the in-silico drug design software �Sanjeevini�
(4) (a)  (b)

Submitted Abstract received by Convener IBS2012
IBS2012-Poster-confirmation.pdf    Poster # PP26 in the Book of Abstracts.
Averaged Single-Molecule NMR Spectrum?....          in SHEET-12
Appended to the main contents
as index to internet source URLs
Appended to the main contents
as guideline to direct internet access
to archived computational jobs
The Display SHEETS can be downlaoded from   HERE-1
The Computational Job-results have been archived HERE-2
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Note below has been added after attending "IBS2012"

After the IBS2012, the author could locate a few posters, in particular  PP34   &   PP96  which have materials pertaining to the conclusions and results of the above poster material PP26. The author could not attend to these posters while these would have in on display at the IBS2012. It is the author's intention to view these abstracts as in the Book of Abstracts, search out for the  related publications and add to the conclusions in the above poster PP26.

Added on 15th Feb 2012, while at Chennai.

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CRSI2012: NSC14 at NIIST, Trivandrum
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