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Title

STUDY OF THE BULK AND INTERFACIAL STRUCTURE OF AMINO ACIDS AQUEOUS SOLUTIONS BY MOLECULAR DYNAMICS SIMULATION

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Abstract

 WE USED MOLECULAR DYNAMICS (MD) SIMULATION TO STUDY THE BULK AND INTERFACIAL PROPERTIES OF AQUEOUS SOLUTION OF GLYCINE. TO VALIDATE THE FORCE FIELD FIRST WE USED MD SIMULATION USING NBO AND CHELPG CHARGES. THEN TO VERIFY AND VALIDATE THE PRESENCE OF GLYCINE IN THE NEUTRAL AND IN THE ZWITTERIONIC FORMS, THE BULK AND SURFACE PROPERTIES OF GLYCINE SOLUTION WAS SIMULATED. DENSITY PROFILE OF THE SOLUTION WAS STUDIED AND THE ACCURACY OF DENSITY AND SURFACE TENSION WERE EVALUATED.FINALLY, MD SIMULATIONS WERE PERFORMED IN 0.5M GLYCINE AQUEOUS SOLUTION IN THE TEMPERATURE RANGE OF 293.15-333.15 K. THE PROPERTIES SUCH AS STRUCTURE, DENSITY, SURFACE TENSION AND ORIENTATION WERE COMPUTED.

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