Organic collectors plays an important role in the recovery of platinum group minerals (PGMs) via flotation process. Sperrylite (PtAs2), is the world most common PGM and is abundant in the Platreef bushveld complex of South Africa. This mineral has been reported to be hard to float and requires detailed understanding and design of new collectors to improve its recovery. In this study we...
The word document has the full version of the Abstract, and is attached under the attachments section.
The ever-increasing demand for Platinum Group Metals (PGM’s), coupled with their low natural abundance and complex processes required for their extraction has rendered this rare group of metals as the most sought after in the advent of the 21st century. Consequently, there is an...
DNA damage plays a pivotal role in the pathogenesis of Alzheimer’s disease (AD) therefore, an innovative ss-DNA/dopamine/TiO2/FTO electrode strategy was developed to detect the genotoxicity upon photocatalytic reactions. This study involves a computational and electrochemical investigation towards the direct measurement of DNA damage. Computational chemistry was useful to resolve the intricate...
The quest for reliable Dihydroorotate dehydrogenase (DHODH) inhibitors has engendered the discovery of potential therapeutic compounds at different stages of clinical trials. Although promising, high attrition rates and unfavorable bioactivities have limited their drug developmental progress. A recent structural modification of DSM265, a triazolopyrimidine-based inhibitor, yielded DSM421,...
See attached word document.
Timely and accurate diagnosis of Alzheimer’s disease (AD) remains a major challenge in the medical arena. β-amyloid (Aβ) imaging techniques such as positron emission tomography and single photon emission computed tomography require the use of an imaging probe. To date, only flutemetamol, florbetaben and florbetapir have been approved for clinical use as imaging probes. Design of imaging probes...
Energy is the basis of societies' welfare, economic and development. Population growth, industrial development, and economic growth lead to increased energy demand. Due to their high energy and long cycling life, lithium-ion batteries have held a significant share of the energy storage market for portable electronics and electric vehicles. However, with the rapid development of renewable...
The discovery of J147 represented a significant milestone in the treatment of age-related
disorders, which was further augmented by the recent identification of mitochondrial ATP
synthase as the therapeutic target. However, the underlying molecular events associated with
the modulatory activity of J147 has remained unresolved till date. Herein, we present, for the
first time, a dynamical...
Density functional theory modelling was used to gain more insights on the interaction of germanium (Ge), tin (Sn) and lead (Pb) dopants with a vacancy. These interactions are often used to control vacancies in silicon in order to avoid the formation of unwanted vacancy complexes. We studied the structure, formation energies, binding energies and the charge state transition energy levels of...
The abstract is attached as pdf file.
In lithium-ion battery, graphite is a widely used anode material, but it has some disadvantages as compare to TiO2 nanoparticles anode such as electrical disconnection, structural deformation, and initial loss of capacity. The choice of the anode material is very important for an effective development of a high energy density batteries and the use of high capacity electrode...
Despite the potency embedded in natural products with regards to multiple disease treatment, the numerous challenges of toxicities and undesirable biological ‘off-targeting” have limited its clinical transition. More recently, the synthetic reduction of complex natural products into simpler fragments has been identified as a viable strategy to develop next-generation leads with improved...
Abstract
Drug resistant Tuberculosis (TB) infections are on the rise and anti-tuberculosis drugs that inhibit Mycobacterium tuberculosis (M. tuberculosis) through a new novel mechanism could be an important component of evolving TB therapy. Pantothenate Kinase (PanK) and CTP synthetase (PyrG) are both essential for de novo pyrimidine biosynthesis. Given the extensive knowledge base on de...
First principle density functional theory approach was employed to study the effect of Ta addition on the TiPt shape memory alloys (SMAs). SMAs have the ability to remember their shapes after deformation, and this is due to their shape memory effect and super elasticity properties. These alloys have the capability to operate as high temperature shape memory alloys considering that they possess...
Abstract:
First principles studies of Zn/Cu doped {0001} and {012} surfaces of hematite for enhanced photoelectrochemical water splitting have been carried out. Doping was confined to planes in close proximity to the termination region, precisely from the top most layer to the third inner layer (plane P1, P2 and P3) of Fe atoms. The two surfaces and the three doped layers were found...
Despite the poor performance demonstrated by layered and spinel cathode materials during cycling, their composite cathode material exhibits enhanced performance. Such distinction qualifies the composite electrode material as one of the promising cathode material to potentially accelerate the rate performance of lithium ion batteries and meet the high energy needs posed by the exponential...
This talk in intended to International Year of the Periodic Table of Chemical Elements (IYPT 2019) by presenting a talk on small molecules that needs HPC calculations to optimize. However,the molecules are small enough that any person can understand their structure and follow the talk. If this talk is accepted in the main CHPC conference program, it will be presented in a public understandable...
The challenge in targeting human rhinoviruses (HRV) over the years has been attributed to the wide variety in HRV serotypes. Nonetheless, the search for therapeutic agents against HRV continues unabated. These efforts have been augmented by the recent discovery of the novel benzothiophene derivative shown to inhibit HRV viral replication. Bound to subtype HRV-B14, the compound showed similar...
The demand for batteries with higher energy density and storage capacity has been increasing over the past three decades. As such spinel LiMn2O4 have been found to be one of the promising and paramount cathode materials due to its inexpensiveness, environmental friendliness and structural stability when compared to its counterparts, such as LiCoO2. However, this material suffers from high...
Abstract for Computational chemistry session, oral
Shape memory alloys (SMAs) combine great mechanical and practical properties identified with the thermoelastic martensitic transformation (MT) with astounding corrosion resistance, prompting the probability of countless applications in various modern fields. In order to understand the mechanical properties of these alloy, first-principle method was utilized to substitute Pt with Ru on the...
In this study, we employ computational modelling techniques to explore the structural behaviour of the Ti7 cluster in LiCl as a medium of interaction (problem size: 432 – 1024 atoms). We employed the molecular dynamics code (DL_POLY) using a core count of 48 and 24:00 wall time on a normal queue, to understand the Li-Cl, Ti-Cl, Li-Li, Li-Ti and Cl-Cl interactions of the system at a temperature...
FEM calculations have been performed in Cartesian coordinates in the finite element framework FEniCS[1], using the density functional approach for a number of small molecules. In order to aid convergence of the orbitals and total energies a suitable cusp factor
$$ F({\bf r})=1+\sum_{j=1}^{N_A} c_j \exp
\left (-2Z_J r_j
\right)\,\,\,{\rm with} \,\, r_j=\vert {\bf r}-{\bf...
Despite the availability of clinically approved drugs and the incessant flurry of innovative research techniques, tuberculosis has escalated to the leading cause of death in its category, worldwide. The increasing prevalence of multidrug and extensively drug-resistant tuberculosis strains, due to target-specific inhibitors, have created an imperative need for new antibiotics that can overcome...
Dopamine receptors constitute a unique class of G-protein coupled receptors that mediate the activities of dopamine, a neurotransmitter implicated in diverse neurological diseases when dysregulated. Over the years, antipsychotic drugs have been primarily directed towards D2 dopamine receptor (DRD2) while associable adverse effects have been centred on non-selective targeting. The recent...
The current global energy demand is met by burning fossil fuels, which releases large amounts of carbon dioxide, contributing to climate change. Hydrogen is considered a sustainable energy carrier, when it is produced from renewable sources. An attractive technology currently receiving attention is the Hybrid Sulphur (HyS) cycle, which is a thermo-electrochemical process where sulphuric acid...
The Schrodinger equation in one and two dimensions is solved using Sinc functions, applying the variational principle and employing Python and Numpy. Our goal is to examine how the Sinc function method [1,2] employing the set of functions
$s_{i}(x)= \frac{1}{\sqrt{h}}\frac{\sin(\pi(\frac{x}{h}-i))}{\pi(\frac{x}{h}-i)},
$
performs with respect to its convergence rate. The Python codes are...
The driving force for the acylation of β-lactam antibiotics by L,D-transpeptidase from Mycobacterium tuberculosis: Molecular dynamics and Quantum mechanics/molecular mechanics (QM/MM) study
Collins U. Ibeji,[a],[b] Monsurat, M. Lawal, [a] Gideon F. Tolufashe, [a] Thavendran Govender,[a] Tricia Naicker[a], Glenn E. M. Maguire,[a], [c] Gyanu Lamichhane,[d] Hendrik G. Kruger*[a] and Bahareh...
Uplaoded pdf format on attachments' section.
The interest of this research is to study the electrochemical properties, energy band-gap and stability of five derivatives of hydroxybenzophenone (HBP). Hydroxybenzophenone derivatives are important compounds that are being used as chromophore in sunshades to protect the human skin from sunburn and are known to be photostable with little to no formation of a photoreactive radical that can...
Background: Aberrant and proliferative expression of the oncogene BCR-ABL in bone
marrow cells is one of the prime causes of chronic myeloid leukemia (CML). It has been
established that the tyrosine kinase domain of the BCR-ABL protein is a potential therapeutic
target for the treatment of CML. Although first and second line inhibitors against the enzyme
are available, recent studies have...
Titanium clusters are one of the central theme in cluster science to investigate the evolution of the electronic, structural and magnetic properties of the metal clusters as a function of cluster size. Nanoclusters provide a nice prototype to investigate and understand the thermodynamics of finite systems. Small nanoclusters exhibit physical and chemical properties that are often different...
Experimental infrared spectrum of a sample is used to characterize different compounds that are present in the sample. Two different compounds will always have different infrared spectra. For a compound with several isomers, the experimental spectrum will be a combination of the spectra of different possible isomers. It is not possible to determine these possible isomers experimentally. Using...
The Human Immunodeficiency Virus type 1 (HIV-1) protease is a crucial target for HIV/AIDS treatment and understanding its catalytic mechanism is the basis on which HIV-1 enzyme inhibitors are developed. Several experimental studies have indicated that HIV-1 protease facilitates the cleavage of the Gag and Gag-Pol polyproteins and it is highly selective with regards to the cleaved amino acid...
Understanding the connection between interfacial interactions and electronic properties are vital for the fabrication of ZrO2–based optoelectronic and nanoelectronics materials with desirable properties. In this study, the interfacial interactions, optical and electronic properties of WS2/ZrO2 heterostructures in the presence of an external electric field, interlayer coupling and monolayer to...
A potential means of energy production is the hybrid sulphur (HyS) cycle [1]. The HyS cycle is a two-step water-splitting process, which is used to produce hydrogen, with no harmful by-products that are typically produced from hydrocarbon fuels. The HyS cycle oxidises aqueous SO2 to produce hydrogen and H2SO4, with the H2SO4, then thermally decomposed back to SO2. The oxidation can be promoted...
