6/1/ :03 AMAravamudhan WMBS NEHU Oct Intermediate Results in Computational Biology: Can they be the Realities during Biological Processes? S. Aravamudhan Department of Chemistry North Eastern Hill University SHILLONG Meghalaya: INDIA This topic has been inspired by the current BIOLOGICAL applications of Magnetic Resonance Techniques (NMR in particular) and the advances in Computational Chemistry Context of my Contributions to IBS Meetings

6/1/ :03 AMAravamudhan WMBS NEHU Oct Not to be discussed on this occasion A PCGAMESS software with a provision for parametrized computational method was available and the programmes could be run with reasonable speed. More examples of calculations with this software with dimer and hexamer water systems containing metal ions like Ca, Sr, Li, Na etc can be found from this author’s webpage at URL: Subsequently the WEBMO site at could be found to have a working demo server to use variety the computational engines with abinitio, semiempirical and parametrized methods and several basis sets option. This demoserver could handle one minute jobs and which was good enough to accumulate all the remaining data to be reported. This webmo demo server proved to be impressively simple to work with and reliable for G.O., Single point energy calculation and calculate NMR shifts and display the spectra for all the nuclear isotopes of atoms encountered in chemical molecules. With this soft ware no effort to calculate with transition metal ions have been made till now. These may be termed as the molecular cluster type of calculations The FULL document for this data

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6/1/ :03 AMAravamudhan WMBS NEHU Oct Glycine Zwitter ionic

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6/1/ :03 AMAravamudhan WMBS NEHU Oct Standard NMR sample; though not of much biological significance The correlation between experimental shift values and the computed theoretical values were reasonable Methyl group rotation also, could have an explanation from the theoretical values. Thus the dynamics can also have an explanation Since such of these type of calculations were possible, time could be spent further on the investigation of the modeling aspects.