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CLICK HERE to dispaly the webpage for Symposia_2009_2010 of year 2012

Page Created on 30th December 2010, Shillong
Page last update on 07th April 2011: NEHU Campus, Shillong
         The Events included in this page are:
          1.   The 98th Indian Science Congress(General Participation)    2.  ABA-IBS2011(Chair: Poster Sessions)
          3.  CRSI-13NSC(Poster Prsentation)    &   4. NMRS2011(Poster Presentation).
          The subject matter of the posters in these events can be broadly in the category of Computational Chemistry.

98th Indian Science Congress, SRM University, Chennai:  Jump to ISC2011

          A talk delivered at the Workshop on Modelling Biological Systems  WMBS  held in year 2010 also covered the Computational Chemistry Aspects.

The presentation at the Workshop on Modelling Biological Systems  WMBS  was rather a terse version and hence the same had required elaboration from two distinct points of view. Hence, it was necesaary to supplement the contents at this author's webdirectory WMBS  with the contents of the two poster presentations one at the CRSI 13NSC and the next at NMRS2011. The recent review article which appeared in the Annual Reviews of Physical Chemistry, under the title;

Coarse-Grained (Multiscale)Simulations in Studies of Biophysical and Chemical Systems
Citation:Annu. Rev. Phys. Chem. 2011. 62:41–64
Download pdf from Link

clearly elucidates the necessity for such approach with reference to the context of protein folding.Aravamudhan's presentations highlight the vaious factors of computational chemistry which must be judiciously combined to realize the required coarse graining approach to macromolecules & merely working with enhanced computer capabilities would not be suuficient; it has to be borne in mind sime of the 'powerful/highperformance' computational methods have evolved necessitated by the computing power but efficacy of the quamtum chemical formalisms have not been well undesrstood for the multiscale modelling.
This comment added at Shillong, on 29th May 2011

CMDAYS2011 to be held in Aug 24-26, 2011 at Gauhati University: Abstract of Aravamudhan accepted
This link added at Shillong, on 17th July 2011

          The three Abstracts for the above Computational Chemistry aspect can be downloaded from
 ;     Download PDF Version
Go to ABA_IBS_2011     Go To CRSI-13NSC    Go To NMRS-2011   Go To DBIBT

Hot link  HERE  for the webpage documentation on the NMRS,IBS and CRSI-NSC events of the years 2009 & 2010

PARTICIPATION AT THE 98th Indian Science Congress

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List of Registered Participants 98th ISC:  

About the media Coverage of 98th I.S.C., find in  :

Sankarampadi ARAVAMUDHAN had Registered for General Participation at the 98th ISC, Chennai: Some of the comments by S.Aravamudhan have been uploaded at the webpage:

Find Book of Program 98thISC:

The MSWORD text document can be downloaded from

A PowerPoint presentation file of these comments can be downloaded from

Link for the corresponding VIDEO file:

The 98th I.S.C event was covered by the media persons and the video covereage have been made available at the "YOTUBE" webpages: Dr.Aravamudhan has created a play list in his youtube channel which has the URL:

ABA IBS 2011
Go To CRSI-13NSC   Go To NMRS-2011   Go To DBIBT

Hot link HERE  HERE   for the webpage documentation on the NMRS,IBS and CRSI-NSC events of the years 2009 & 2010

Took Part in ABA_IBS 2011 in New Delhi from 29th Jan. to 2nd Feb. 2011         

Click on the image below for the Correspondences from NR Jagannathan,
Convener, ABA2011

Click on Image for correspondences with Jagannathan, Convener,7th ABA
Click on Image for correspondences with Jagannathan, Convener,7th ABA

An initiative by Aravamudhan for BIC-NEHU to use NMR in BIOLOGY related aspects (link next line below):-

Message from Jagan, ConvenerABA2011 to Chairpersons after the Event ABA2011      added on 22nd Feb.2011 at NEHU

Itinerary         Scientific Program         Accomodation         Delhi Map
This posting updated by SA on Feb-02,2011: in train to Bhubaneshwar
Photgraphs direct links from Convener ABA2011:
Feb 2, 2011 Photos        Feb 1, 2011 Photos        Feb 1, 2011 Photos        Jan 31, 2011 Photos        Jan 30, 2011 Photos

CLICK on the Image below for a few more selected pictures
Click on Image for more photographs
The Photographs Upload by SA on March-25,2011: NEHU Shillong

CRSI - 13th NSC
Go to ABA_IBS_2011     Go To NMRS-2011   Go To DBIBT

Hot link  HERE  HERE  for the webpage documentation on the NMRS,IBS and CRSI-NSC events of the years 2009 & 2010

click on this logo to display the WebSite of CRSI-13NSC

Illustrating an Elementary Approach by Cluster Calculations for
Structure, Dynamics and Reactions

S.Aravamudhan and Amarta Kr. Pal
Department of Chemistry
North Eastern Hill University
SHILLONG 793022 Meghalaya

                                                                 There has been much interest in studying the structures and
                                                                 spectroscopy of solvent-solute clusters, consisting of ions (either
                                                                 cations or anions) or neutral species, which are solvated by neutral
                                                                 molecules (usually water) or rare gas atoms. It is hoped that these
                                                                 studies will enable a better understanding of the fundamentals of
                                                                 structure, dynamics and reactions of ions and molecules in bulk

As it stands stated in the above excerpt, there have been several efforts(2) to study the systems of cluster by quantum chemical calculations of structures and energies. These efforts have been mostly to obtain the optimized, end-structure-parameters and energies. Starting with the given input structure of the cluster, structure sequences are generated during the optimization procedures at various steps till the end. And enquiring into the structural details and the sequences of structures obtained during the Geometry Optimization can be providing indications to the various pathways of interactions of cluster components. This approach is a much simpler approach for beginners to inquire about the mechanistic aspects of reactions than a potential energy surface calculations and trying to relate to reaction coordinates.

  In this abstract this approach is reported as a feasible methodology. An illustrative set of calculations using computational chemistry tools are the basis for such conclusion and in particular a calculation on the isolated molecule alpha amino acid [Glycine] substantiates a remark made on the acid base characteristics of such amino acids elegantly bringing out the intra-molecular proton transfer from one of the equilibrium structure to result in another. The roles of water molecules present in the neighborhood can be shown to influence this intra molecular transfer to become water mediated inter molecular transfer of protons. The importance of hydronium ion ([H3O]+ ) formation is also evidenced. The equilibrium characteristics of zwitterions form and the unionized form of the amino acid also could be well discerned and such results seem to be indicating details which were not thought of as possibilities for study by such simple calculations.

  An effort also would be made to provide references of previous related studies when the results are discussed(2).

             1.   “Atomic and Molecular Clusters”, Roy L. Johnston, Taylor Francis (Year 2002), Sec.3.5, p73.

Abstract as submitted for participation in CRSI 13th NSC (
Registration & Submisssion of Abstract on 16th Dec. 2010  Receipt from the organizers; received for Payment of Registration Fee
uploaded & submitted MSWORD document of the Abstract.
For reorts on the efforts cited in Abstract above view the contents of this author's webdirectory at URL:
The initial draft of the poster display sheets

Schedule of Events:CRSI 13NSC

Confirmed_Registered_Participants                  Accommodation       

POSTER SITE CRSI 13NSC Year2011 Poster#173  poster site put up on 22nd Jan. 2011
list of all selected posters
















13nsc_Sheet_15_16_17.pdf    18.pdf



The MS WORD DOC files are in the webdirectory:
The Corresponding PDF files are in the webdirectory:


C.R.S.I., 13th N.S.C., NISER Bhubaneshwar, Feb. 4-6,2011

click on image to view a larger size

poster-display at 13nsc venue,niser,Bhubaneswar was on 5th Feb.2011; certificate uploaded on 9th Feb.2011:chennai

Workshop on NMR in Chemistry and Metabolomics in Biological System: during 22nd - 25th February, 2011, SAIF, NEHU, Shillong
Find Details Announced HERE


Go to ABA_IBS_2011    Go To CRSI-13NSC

Hotlink HERE
Hot link  HERE  for the webpage documentation on the NMRS,IBS and CRSI-NSC events of the years 2009 & 2010

Invitation to USERS Meeting at 3rd Bruker Pre-NMRS 2011-Symposium       

Click on image to display enlarged image
Certificate uploaded on 22nd March 2011 at SAIF, NEHU, Shillong

At Amritsar:-  Arrival on 28th Feb. 1325       Departure on 4th March 0510

List of Registered Participants      Accommodation    List: Poster presentations     Scientific Program

NOTE:-(Dated NEHU campus SHILLONG March 18,2011)  S.No 9, S.No 55, and S.No 70 in the "List: Poster presentations" correspondingly are.....
on page 58 (PP10), on Page 108 (PP60) and page 128 (PP76) of the BOOK of ABSTRACTS.
The Scanned facsimile of the Abstracts PP60 and PP76 are posted at URL for display.


Abstract: PP10 on page 58 of 'Book of Abstract'
Click on this logo to display NMRS2011 website
  CLICK on this Image
                                                                                                                                                                                                                   Richard Ernst, Nobel Laurate
                                                                                                                                                                                                                   Delivered a Lecture to Faculty & Students ON
                                                                                                                                                                                               Passion and Responsibility. My Life Story and my Goals

Theoretically Possible Structures and the Averaging;
Calculated Chemical Shifts and Simulated NMR Spectra:
And, Comparison with Experimental Spectra.

Department of Chemistry
North Eastern Hill University
PO NEHU Campus SHILLONG 793022

This contribution would have reference to this author’s previous contributions (1) to the Annual Meetings of the Indian Biophysics Society. The effort had been to illustrate the kind of averaging techniques useful for averaging the chemical shift values corresponding to the confirmation changes during a fluctuation of a given structure. As per what is now known, the advantages of the NMR technique in comparison with Xray technique are that the solution structures can be determined by NMR. However, it is also necessary to consider the determination of the Macromolecular structure in Solution by NMR methods entails obtaining the several contributing structures for a given Biological macromolecule while the x-Ray method would be resulting in a single conformation as the structural investigation.

If a given solution structure obtained by NMR is a superposition of several structures, then each contributing structure must be recognized as a MEAN structure exhibiting fluctuations from the mean thus each of the contributing structure must be subjected to fluctuation characteristics while processing.

Thus when a molecule is having several confirmations in equilibrium, arriving at the effective structure accounting for the experimental NMR features would depend upon the appropriate characteristic times, and it may either require summing the experimental spectra or averaging the chemical shift values and then constructing a single spectrum corresponding to the experimental spectrum.
It does not simple enough to envisage how the theoretically calculated chemical shifts corresponding to contributing structures can be used to average the theoretical (optimized / can there be more than one?) structures, average the calculated chemical shifts and simulate the spectrum to be compared with the experimental spectra. This calculation and simulation results would be discussed in the presentation.

  1.)     a)

ABSTRACT MS WORD Document; -->NMRS2011_Aravamudhan_RegnFORM_Abstract_m.doc
ABSTRACT ACCEPTANCE; -->NMRS2011_AbstractAcceptance.JPG
The materials relevant for the Abstract contents are at this author's webdirrectory:

Poster Site: NMRS 2011

A question at "NMRWIKI" related to the questions addressed to in this Poster presentation:-
How would you compare solving NMR structure of a smaller peptide vs that of globular protein?

INTRODUCTION & illustration of
averging structures & spectra

Description of the contents
of the Poster Sheets

Calculated Carbon shifts
of TMM & TMS

Proton Shifts for cluster of
water molecules.

Proton Chemical shift spectra
for structures of cluster with
1-glycine and 1-water molecule.

The hypothetical case of dipeptide
(variation in Phi-Psi)

View of spectra & structures for
selected phi-psi angles for dipeptide


Workshop on

Recent Advances in In-Silico Drug design and X-Ray Crystallography

Department of Biotechnology and Bioinformatics (D.B.T.B.I.)
North Eastern Hill University, Shillong

Certificate of Participation
Return to ABA_IBS_2011     Return to CRSI-13NSC    To top of NMRS-2011