Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/53715
Title: A STUDY IN THE SELECTIVE POLYMORPHISM OF a- AND B-GLYCINE IN PURE AND MIXED SOLVENT
Authors: ADAM BIN IDU JION
Keywords: Molecular dynamics, Glycine polymorphism, Interface Analysis, Gap-Statistics, Finite-Temperature String
Issue Date: 6-Jun-2013
Source: ADAM BIN IDU JION (2013-06-06). A STUDY IN THE SELECTIVE POLYMORPHISM OF a- AND B-GLYCINE IN PURE AND MIXED SOLVENT. ScholarBank@NUS Repository.
Abstract: We use a multi-scale approach that combines molecular dynamics simulation with thermodynamic analysis, and at the same time, we develop new algorithms and computational techniques to study crystal growth in solutions. Such an approach will greatly facilitate investigations at the atomic scale of resolution for bulk solutions and at crystal-solution interfaces. It will also enable the study of pure and mixed solvents on crystal polymorphism. Our technique is computationally cheap, reliable and robust. It can extend the results of desktop computer simulations to the thermodynamic limit. In the present work, we choose -alpha and -beta glycine due to its simple structure, and since glycine is an excipient for proteins with a large body of experimental data.
URI: http://scholarbank.nus.edu.sg/handle/10635/53715
Appears in Collections:Ph.D Theses (Open)

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