The development of hybrid quantum classical computational methods for carbohydrate and hypervalent phosphoric systems

Includes bibliographical references.Ab initio, density functional theory, and semi-empirical methods serve as major computational tools for quantum mechanical calculations of medium to large molecular systems. Semi-empirical methods are most effectively used in a hybrid quantum mechanics/molecular mechanics (QM/MM) dynamics framework. However, semi-empirical methods have been designed to provide accurate results for organic molecules, but often fail to treat hypervalent species accurately due to their use of an sp basis. Recently, significant breakthroughs have been made with the incorporation of d-orbitals into the semi-empirical framework, thereby allowing for accurate modeling of both hypervalent and transition metal systems. Here I consider two methods that adopt this new methodology, namely AM1/d-PhoT and AM1*. Our major focus is the simulation of chemical biological and more specifically chemical glycobiological problems of biochemical interest. When I tested the ability of both AM1/d-PhoT and AM1* to reproduce key metrics in chemical glycobiology (i.e., sugar ring pucker, phosphate participation in transferase reactions) these methods, in combination with the published parameters, performed very poorly. Using the AM1/d-PhoT and AM1* Hamiltonians I set out to re-parameterize these methods aiming to produce holistic biochemical QM/MM toolsets able to simulate fundamental problems of binding and enzyme reactivity in chemical glycobiology. We called these methods AM1/d-CB1 and AM1*-CB1. In the development of these parameter sets I focused specifically on proton transfer, carbohydrate ring puckering, bond polarization, amino acid interactions, and phosphate interactions (facets important to chemical glycobiology). Both AM1/d-CB1 and AM1*-CB1 make use of a variable property optimization parameter approach for the glycan molecular class and its chemical environment. The accuracy of these methods is evaluated for carbohydrates, amino acids and phosphates present in catalytic domains of glycoenzymes, and the are shown to be more accurate for key performance indices (puckering, etc.) and on average across all simulation derived properties (QM/MM polarization, protein performance, etc.) than all other NDDO semiempirical methods currently being used. A major objective of the newly developed AM1/d-CB1 and AM1*-CB1 is to provide a platform to accurately model reactions central to chemical glycobiology using hybrid QM/MM molecular dynamics (MD) simulations. AM1/d-CB1 is applied to a well-known reaction involving purine nucleoside phosphorylase (PNP) and results lead me to conclude that the method shows promise for modelling glycobiological QM/MM systems

Creating an Environment to Enhance Business Development: The Case of a Developing Country, Lesotho

One of the functions of government is to create an environment conducive for business development, which would eventually impact economic develop-ment. This paper explores the perceptions of business owners and managers in Lesotho on the functional interventions by government on infrastructural development, and also identifies shortcomings in the current strategy. It became evident from a survey of 219 business owners and managers, that the infrastructure in Lesotho does not fully support business development, therefore, there is limited economic growth and development. However, the Lesotho government has recognised the need to improve both the quality and delivery of infrastructure services and has embarked on a series of reforms in inter-alia, the telecommunication, transportation, education and health sectors

Clustering the agricultural SME sector in Eastern Highlands, Zimbabwe

Abstract Purpose: The clustering concept focuses on agricultural SME development. It is a strategy seeking to stimulate entrepreneurship growth and integrating broad SME structures that help to create value and competitiveness to enhance food security and community development in less developed countries. Research Methodology: This study investigated the impact of clustering the agricultural SME sector in Zimbabwe and it was restricted to the Eastern Highlands. The population consists of agricultural SMEs in Eastern Highlands. A methodological design survey on agricultural SME clusters was carried out using a purposive sampling technique, which selected a sample size with a total of 60 agricultural SMEs.An explanatory correlation analysis was used to analyze the data. Results: The study showed that clusters have a significant effect on agriculture SME the development in Zimbabwe. The study results indicated that clustering SMEs improve their competitiveness and market share growth, which is a rationale for economic growth. Findings also showed that clustering SMEs restructure their radical growth. These results further indicated that most agricultural SMEs are crippled due to a lack of cluster centers in their areas to enable them to compete and expand their market share Limitations: A solitary research tool seems to have weakened the study. Contribution: Clustering the agricultural Small and Medium Enterprises (SMEs) is very important because it promotes their competitiveness, productivity, market share, success, as well as community development and industrialization. Therefore this study contributed largely to the literature. Keywords: Clustering,  Agricultural, SMEs, Community development, Food securit

The Evaluation of Leadership Development at a State Owned Enterprise in South Africa

The study was sparked by concerns in the Human Resources Department at Denel, a State Owned Company/Enterprise in South Africa, regarding the state of leadership in the organization. The concerns were primarily that the leadership style in general, was ‘command and control’ - autocratic, bureaucratic and lacking the necessary commercial mindset and emotional intelligence needed to deal with employees from a motivational and employee-engagement perspective. The purpose of the research was to conduct an investigation into leadership at Denel and to analyse the perceptions, opinions and concerns of all stakeholders in the company.  A qualitative research methodology was used and the findings confirmed that leadership styles at Denel were indeed traditional command and control, autocratic, lacked a commercial mindset and lacked emotional intelligence. Furthermore, the existing repertoire of leadership development programmes lacked work-based application relevance and the leadership development approaches were haphazard, with no proper focus and direction. Furthermore, there was no measurement of the impact of the leadership development interventions in the company to determine the return on investment. The recommendation is that leaders at Denel should create a culture of talent optimization, be transformed into business leaders and ensure employee motivation and engagement levels are enhanced within the company

A Qualitative Exploration of the Marketing Challenges Faced by Small and Medium Enterprises in Gauteng, South Africa During COVID-19

Purpose: The aim of this study is to examine how the resurgence of e-commerce in South Africa during the Covid-19 pandemic impacted SMEs using e-commerce resources, and to devise strategies to assist SMEs to become more agile, resilient and better able to cope with disruptions.   Theoretical framework: The coronavirus pandemic highlighted the need to investigate the challenges experienced with e-commerce by SMEs in South Africa since the pandemic disrupted business through the restriction of movement of people which accelerated the use of online shopping. The e-commerce resources and dynamic capabilities of SMEs were analysed to explore the impact they have on the growth of e-commerce.   Methodology: Purposive sampling was used to identify 13 participants (SME owners/managers) for a qualitative study conducted using semi-structured interviews to gain an in-depth understanding of the challenges which impacted their business and marketing model. Thematic analysis was used to analyse the transcripts from the interviews and identify any patterns.   Findings: It was ascertained that the pandemic stimulated the growth of e-commerce among SMEs that invested in unique resources and capabilities. However, those businesses that had not invested in on-line marketing resources were negatively affected and some have had to close.   Practical implications: The practical implication of this research relates to how SMEs could (should) smartly digitise their business model and migrate to e-commerce more effectively and efficiently.   Value: This study may assist SMEs to make more informed decisions when using e-commerce platforms. The findings may also contribute to preparing South African SMEs to adapt more easily, should a similar disruption occur in the future

Perceived Service Quality and Customer Satisfaction – Employees’ Perspectives of Kenyan Private Universities

This paper reports on an empirical study conducted among a sample 133 employees of private higher education institution in Kenya, to examine the relationship between perceived service quality (SQ) and customer satisfaction (CS), using the HEdPERF instrument. Although service quality was measured using six dimensions namely: academic, non-academic, reputation, access, programmes and understanding, by using structural equation modelling (SEM), the six SQ dimensions needed to be collapsed into four, since these were significant to the employees of private universities. The employee is viewed as a ‘customer’ of the private higher education institution, thus service quality refers to the employee-customers’ perceptions. The results partially support the proposed conceptual model that non-academic, access, academic and reputation dimensions have a positive and significant influence on the employees’ SQ perceptions, and in turn influences their satisfaction. It can be inferred from the findings that university quality should not only be looked at in terms of academic activities alone, as non-academic aspects also need to be considered since they are deemed important to the employees. Since universities are in both national and international competition, they (management) should aim at ensuring that all services related to organizational life like physical, implicit and explicit are delivered to acceptable standards to realize increased satisfaction

Ethical Leadership and Employee Creative Behaviour: A Case Study of a State-Owned Enterprise in South Africa

Purpose: The aim of this explanatory study was to critically understand how ethical leadership impacts employee creative behaviour as well as the creative behaviour dimensions, in a South African transport and logistics State Owned Enterprise.   Theoretical framework: Leaders set the tone which has a major effect on the organizational climate and the organizational approach and the moral facet of leadership is significant because of the leader’s impact on employees and organizational conduct. Thus, this study is underpinned by the style of leadership which is ethical, since the autocratic style is often seen as lacking ethical conduct.   Method: The quantitative method was chosen since a deductive approach was needed to interpret the data. The target population comprised middle and executive managers representing the leaders and low-level managers representing followers and referred to as the employees. Although a sample of 348 employees (followers) was generated using the Raosoft (2004) sample size calculator. The data from 160 respondents comprising managers and employees was collected using predeveloped questionnaires. and analysed through structural equation modelling and multiple regression techniques conducted with the Smart PLS statistical software. The reliability of the research instrument was measured using Cronbach tests, and composite reliability.  Validity was also confirmed using lower-order and higher-order construct validity tests.   Results and conclusion: It was confirmed that ethical leadership has a significant positive influence on employee creative behaviour, as well as with each of the creative behaviour dimensions namely: idea exploration, idea generation, and idea championing.   Originality/value: The influence of ethical leadership on employee creative behaviour in South African SOEs is also not fully understood and large private corporates and government entities have been rocked by corporate governance scandals, resulting in the call for ethical leadership to save companies from collapse and astounding costs from a financial, social and human perspective. No research was conducted on the topic in South African state-owned enterprises and thus the new knowledge generated would contribute to improving leadership and making the enterprises more innovative and thus improve performance.

Citation: Govender, Krishna

Abstract With the introduction of the Bus Rapid Transport system in South Africa, existing public transport organisations, particularly buses and minibus taxis, will have to adapt to the changes or else they will inevitably fail. In general, public transport organisations are being forced to move from a traditionally operations-driven orientation to a more marketdriven orientation, which means that they need to improve their service quality. In light of the aforementioned, this paper explores the theory of service quality with special emphasis on the dimensions of transport service quality, namely, reliability, assurance, tangibles, empathy, and responsiveness

Exploring uplift modelling in direct marketing

Purpose: This research examines the importance of an uplift marketing model compared to traditional response models, used in direct marketing. Research Methodology: A multi-method research approach was used which included a survey using an electronic questionnaire and a semi-structured interview. Results: The research findings reveal that the value of employing uplift models in direct marketing. is that it factors change in behaviour from the action, which traditional response models do not. Limitation: The study was conducted in a single institution and focused only on scustomers with banking needs. Contribution: By employing an uplift model in direct marketing it is possible to increase marketing return-on-investment and positively impact brand loyalty and brand perception. Thus, marketers need to be cognizant of these findings and strategize accordingly. Keywords: Direct marketing, Customer management, Marketing model, Marketing communicatio

The Service Quality - Customer Satisfaction Nexus: A Study of Employees and Students Perceptions in Kenyan Private Universities

The Higher Education Performance (HEdPERF) instrument was adapted to measure service quality (SQ) in private Kenyan higher education institutions (HEIs). Exploratory factor analysis was used to determine the scale’s validity, and path analysis examined the model linking the SQ and customer satisfaction (CS) constructs. It was ascertained that with respect to Kenyan private higher education, SQ is an antecedent of customer satisfaction (CS) in that it directly influences CS. Given that employees and students of selected private universities were surveyed, the results provide an opportunity for HE managers to develop strategic SQ delivery deliverables for their universities. HEdPERF was also found to be a valid measurement tool that could be used for measuring service delivery in the private higher education sector in Kenya