Conveners
Chemistry: I Chemistry & Health
- Andre Stander (University of Pretoria)
Chemistry: II Chemistry & Health
- Gert Kruger (UKZN)
Chemistry: III
- Ignacy Cukrowski (University of Pretoria, Department of Chemistry)
Chemistry: Chemistry
- Catharine Esterhuysen (Department of Chemistry and Poymer Science, University of Stellenbosch)
Prof.
Krishna Bisetty
(Department of Chemistry, Durban University of Technology, Durban)
04/12/2017, 11:00
Computational Chemistry
Invited talk (plenary/keynote)
Mr
Carl Johan van der Westhuizen
(University of Pretoria)
04/12/2017, 11:30
Computational Chemistry
Talk
Alzheimer’s disease (AD) is the leading cause of dementia.[1] The number of AD cases is increasing at an alarming rate, which is mostly the result of increases in both the population and the average life expectancy due to advances in modern medicine. AD has been shown to be twice as prevalent in African-Americans, calling it the “Silent Epidemic of Alzheimer’s Disease”.[2] This suggests that...
Ms
Lizelle Lubbe
(University of Cape Town)
04/12/2017, 11:50
Computational Chemistry
Talk
Angiotensin-1-converting enzyme (ACE) is a zinc metalloprotease consisting of two domains with distinct inhibitor binding affinities despite their 90% active site identity. While the C-domain controls blood pressure, the N-domain is selective for cleaving the antifibrotic N-acetyl-Ser–Asp–Lys–Pro peptide. Selective N-domain inhibition thus shows potential for the treatment of fibrosis....
Dr
Stephan Ehrlich
(Schrodinger GmbH)
04/12/2017, 12:10
Computational Chemistry
Talk
The prediction of relative free energies of binding within a congeneric ligand series can be a potential key contribution to the process of ligand optimization. When accurate enough (approx. 1 log unit in the binding constant), free energy predictions can help to reduce the effort spent in compound synthesis and also the total time spent by reducing the number of iterations in the design...
Prof.
Tahir Pillay
(University of Pretoria)
05/12/2017, 11:00
Computational Chemistry
Invited talk (plenary/keynote)
Over the past two decades, computational or in silico methods have been increasingly applied to the process of drug development and testing. These methods include the use of quantitative structure-activity relationships, database searching, pharmacophores, homology models and other molecular modeling approaches. With the advent of cheminformatics techniques in drug design, molecules with...
Dr
Andre Stander
(University of Pretoria)
05/12/2017, 11:30
Computational Chemistry
Talk
Docking and molecular dynanmics simulations using Autodock Vina and Gromacs were used to identify selective inhibitors of cancer-, osteoclastogenic- and malaria-associated proteins. Selective benzotriazepine inhibitors of bromodomain 4 were identified and synthesized. The compounds show micromolar growth inhibition of several cancer cell lines, as well as potent inhibition of...
Mr
Lester Sigauke
(Rhodes University)
05/12/2017, 11:50
Computational Chemistry
Talk
The risk of prostate cancer in men has grown significantly over the last 5 years while the chemotherapeutic market for prostate cancer treatment is a $5 billion dollar global industry. The growth of hormone sensitive cases of cancer treatment failure has motivated the rise of alternative approaches to its chemotherapeutic treatment. One such approach involves targeting the...
Ms
Monsurat Motunrayo Lawal
(UKZN)
05/12/2017, 12:10
Computational Chemistry
Talk
**Introduction**
The catalytic mechanism of the Human Immunodeficiency Virus type 1 (HIV-1) protease (PR) is one of the most studied aspartate protease representative. Both experimental and theoretical techniques have been harnessed to provide profound understanding on a number of possible reaction pathways for the catalysis of HIV-1 PR on its natural substrate/ligand. Most of these studies...
Prof.
Catharine Esterhuysen
(Department of Chemistry and Poymer Science, University of Stellenbosch)
05/12/2017, 13:30
Computational Chemistry
Invited talk (plenary/keynote)
Intermolecular interactions play a fundamentally important role in the properties of solid materials. For instance, molecules ("guests") are taken up into porous materials ("hosts") as a result of the interactions between these species, while the manner in which they interact has an influence on the sorption ability of the porous material. Several examples from our work will be used to show...
Dr
Adedapo Adeyinka
(Chemical Resource Beneficiation Focus Area, Northwest University Potchefstroom Campus)
05/12/2017, 14:00
Computational Chemistry
Talk
Mr
Cameron Matthews
(Nelson Mandela University)
05/12/2017, 14:20
Computational Chemistry
Talk
**Introduction**
Geometry optimizations were performed on the crystal structure asymmetric units as determined for the novel lanthanide coordination compounds: LaCl$_{\text{3}}$(DPA)$_{\text{2}}$, µ-Cl$_{\text{2}}$-[PrCl$_{\text{2}}$(H$_{\text{2}}$O)(DPA)]$_{\text{2}}$, [LnCl$_{\text{2}}$(DPA)$_{\text{2}}$]Cl (Ln = Nd,Dy & Y).
Lanthanide complexes are known to be stereochemically...
Dr
Thishana Singh
(DUT)
05/12/2017, 14:40
Computational Chemistry
Talk
A DFT investigation of the ring opening mechanism of tetraethyl 2-aryl-1,2-epoxygembisphosphonates on the C-O bonds of the oxirane ring using ammonia as the nucleophile were carried out. Thermodynamic data obtained in both the gas phase and solvent simulations showed that the ring opening is favoured at the less hindered carbon (C2) of the oxirane ring. Varia-tion of the substituent on C2 to...
Prof.
Karel von Eschwege
(University of the Free State)
06/12/2017, 13:30
Computational Chemistry
Talk
Apart from merely computationally running molecular energy optimizations and determining optimal geometries, a large variety of other techniques and applications also exist.
In this presentation uncomplicated methods are shared by which:
1. isomer geometries in solution may be determined by involving TDDFT,
2. redox potentials of series of metal complexes are determined merely from...
Prof.
Ignacy Cukrowski
(University of Pretoria)
06/12/2017, 13:50
Computational Chemistry
Talk
Mr
Daniel Jansen van Vuuren
(North-West University)
06/12/2017, 14:10
Materials Science & Physics
Talk
Dr
Nkululeko Damoyi
(Mangosuthu University of Technology)
06/12/2017, 14:30
Computational Chemistry
Talk
Catalytic (H3VO4 and H4V2O7) oxidative dehydrogenation (ODH) mechanistic studies of the reaction of n-hexane to 1- and 2-hexene have been conducted by means of Density Functional Theory (DFT).
The aim of this study was to gain insight about the catalytic mechanistic pathways for the conversion of n-hexane to 1- and 2-hexene. The 3-hexene pathway was omitted because the isomer is not...
