 DR.S.ARAVAMUDHAN http://www.ugc-inno-nehu.com/ |
 BIODATA CONTACT INFO Curriculum Vitae/Resume webpages_list http://nehuacin.tripod.com Phone Mobile: +919862053872 EMAIL:- inboxnehu_sa@yahoo.com saravamudhan@hotmail.com aram1121944@gmail.com |
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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 |
 98thISC_reginfo_list_participants.pdf |
About the media Coverage of 98th I.S.C., find in : http://saravamudhan.tripod.com/infotech_tools/id2.html 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:http://blog.niscair.res.in/?page_id=2 Find Book of Program 98thISC: http://www.ugc-inno-nehu.com/98thISC_program_booklet.pdf The MSWORD text document can be downloaded from http://www.ugc-inno-nehu.com/98thISC_SA_comments.doc A PowerPoint presentation file of these comments can be downloaded from http://www.ugc-inno-nehu.com/98thISC_cmnts_SA.ppt Link for the corresponding VIDEO file: http://www.ugc-inno-nehu.com/98thISC_cmnts_SA.WMV 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: http://www.youtube.com/user/aram1121944/#p/c/D025C3FF5C53D15E/1/BHwqxTMlkWs |
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. 2011http://www.abaibs2011.com/home http://www.abaibs2011.com/scientific%20programConvener, ABA2011  http://aravamudhan-s.ucoz.com/BICProject_NEHU.html#NMRS_BIC Itinerary Scientific Program Accomodation Delhi Map List of POSTERS 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  |
HERE for the webpage documentation on the NMRS,IBS and CRSI-NSC events of the years 2009 & 2010
 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 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 solutions(1) . 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). Reference: 1. “Atomic and Molecular Clusters”, Roy L. Johnston, Taylor Francis (Year 2002), Sec.3.5, p73. 2. http://www.ugc-inno-nehu.com/crsi_13nsc.html |
CERTIFICATE OF PARTICIPATIONC.R.S.I., 13th N.S.C., NISER Bhubaneshwar, Feb. 4-6,2011 poster-display at 13nsc venue,niser,Bhubaneswar was on 5th Feb.2011; certificate uploaded on 9th Feb.2011:chennai |
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Find Details Announced HERE |
   Delivered a Lecture to Faculty & Students ON Passion and Responsibility. My Life Story and my Goals Calculated Chemical Shifts and Simulated NMR Spectra: And, Comparison with Experimental Spectra. Department of Chemistry North Eastern Hill University PO NEHU Campus SHILLONG 793022 Meghalaya inboxnehu_sa@yahoo.com 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. References: 1.) a) http://aravamudhan-s.ucoz.com/inboxnehu_sa/IBS2006/ForIbs2006.html b) http://aravamudhan-s.ucoz.com/Posters_nsc9_nmrs2007_ibs2007.html#IBS2007 c) http://www.ugc-inno-nehu.com/crsi_13nsc_nmrs2011.html |
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averging structures & spectra Sheet_01_02.pdf |
of the Poster Sheets Sheet_03_04.pdf |
of TMM & TMS Sheet_05_06.pdf |
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water molecules. Sheet_07_08.pdf |
for structures of cluster with 1-glycine and 1-water molecule. Sheet_09_10.pdf |
(variation in Phi-Psi) Sheet_11_12_13_14_15_16.pdf |
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selected phi-psi angles for dipeptide Sheet_17.JPG |
