Degradation of the Mechanical Properties and Hydrogen Generation in Cement Under Gamma Irradiation Assessed by Atomistic Simulation by AL Najjar, Omar

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A 195Pt Nuclear magnetic resonance and molecular dynamics computer simulation study of the solvation of simple platinum (IV) chlorido complex anions in water and water-miscible sol... by Engelbrecht, Leon de Villiers

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Atomistic Assessment of Drug-Phospholipid Interactions Consequent to Cancer Treatment: A Study of Anthracycline Cardiotoxicity by Elsayed Ahmed, Yara

Subjects: “…Classical Molecular Dynamics Simulations…”
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FEARCF: Graph-based software library for multidimensional free energy simulations by Bruce-Chwatt, Tomas

“…This thesis presents the efforts to adapt the Free Energy from Adaptive Reaction Coordinate Forces (FEARCF) method into the form of a software library, enabling it to be interfaced with other molecular dynamics (MD) software packages. There exist many methods to calculate the free energy of molecular systems, an important quantity when studying chemical reactions and molecular structures. …”
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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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The interaction between Vitis vinifera and fungal pathogens : a molecular approach using characterized grapevine mutants by Moyo, Mukani

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Development and application of the CL&Pol polarisable force field for ionic liquid-based electrolytes by Wilson, Tayla Lee

“…The appeal of ILs for such applications lies in the favourable properties, such as high diffusivity, thermal and electrochemical stability, and low volatility. Molecular dynamics (MD) simulation is a powerful tool for studying the physical properties of liquids; however, whereas traditional solvents are typically well described using classical, fixed-charge force fields (FFs), explicit inclusion of polarisation is essential for accurate description of IL dynamics. …”
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A comparative study between the cubic spline and b-spline interpolation methods in free energy calculations by Kaya, Hikmet Emre

“…The same results applied to the classical molecular dynamics simulations with FEARCF with a speed-up of up to 103 when B-spline interpolation was implemented. …”
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Metallophiles as sources of antimycobacterial agents by Nyambo, Kudakwashe

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Theoretical and experimental studies on PIBSA-based surfactants

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