Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes by Gamieldien, Mogamat Riedaa

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Computational rationale for the selective inhibition of the herpes simplex virus type 1 uracil-DNA glycosylase enzyme by Hendricks, Umraan

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Rationalising the inhibition of M. tuberculosis MshB by a series of inhibitors constructed from plumbagin conjugated via a viariable alkyl linker to a phenyl thioglycoside by Rogers, Ian L

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Computer simulations of a chromatographic column used in the separation of platinum group metal chlorinated complexes by Michael, Nengwekhulu Thizwilondi

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In silico investigation of the mechanism of ricin-catalysed depurination reaction and design of novel ricin inhibitors by Jayakody, Ranga S

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Resolving the hydration of hexacyclic systems using ultrasonic interferometry and computer simulations by Boscaino, Annalisa

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The development of hybrid quantum classical computational methods for carbohydrate and hypervalent phosphoric systems by Govender, Krishna Kuben

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Water dynamics about selected monosaccharides in solution by Mokoena, Allistair Frans

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Developing methods to construct ring pucker free energy hypersurfaces applied to the analysis of glycosidase enzyme catalytic mechanisms by Barnett, Christopher Bevan

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Developing analytical tools for saccharides in condensed phases by Kuttel, Michelle Mary

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Measuring the effects of reaction coordinate and electronic treatments in the QM/MM reaction dynamics of Trypanosoma cruzi trans-sialidase by Rogers, Ian Lloyd

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The design and development of GPU accelerated algorithms for ab initio integrals and integral derivatives illustrated on ab initio quantum and hybrid QM/MM dynamics by Renison, Carina Alicia

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Transcriptional regulation of glycosyltransferase genes in MCF-7 human breast cancer cell line following drug treatment by Kim, Ju Young

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Accelerator-based look-up table for coarse-grained molecular dynamics computations by Gangopadhyay, Ananya

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A comparative study between the cubic spline and b-spline interpolation methods in free energy calculations by Kaya, Hikmet Emre

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FEARCF: Graph-based software library for multidimensional free energy simulations by Bruce-Chwatt, Tomas

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Computing free energy hypersurfaces for anisotropic intermolecular associations by Strümpfer, Johan

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Investigations of the solution properties of both unmodified and modified cyclodextrins by Gamieldien, Mogamat Riedaa

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Rationalising the effect of guanine-based Ricin inhibitors using computer simulations by Jayakody, Ranga S

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Simulations of carbohydrate conformational dynamics and thermodynamics by Kuttel, Michelle Mary

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