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Browsing by Subject "Molecular dynamics"

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Binding pose analysis of hydroxyethylamine based ß-secretase inhibitors and application thereof to the design and synthesis of novel indeno[1,2-b]indole based inhibitors

Author: Van der Westhuizen, CJ ; Van Greunen, DG ; Cordier, W ; Nell, M ; Steenkamp, V ; Stander, A ; Panayides, Jenny-Lee ; Riley, DL Date: Nov 2020 ß-Secretase (BACE1) is recognised as a target for the treatment of Alzheimer’s disease, and transition-state isosteres such as hydroxyethylamines have shown promise when incorporated into BACE1 inhibitors. A computational investigation of ... Read more
Combined atomistic molecular calculations and experimental investigations for the architecture, screening, optimization, and characterization of pyrazinamide containing oral film formulations for tuberculosis management

Author: Adeleke, Oluwatoyin A ; Monama, Nkwe O ; Tsai, PC ; Sithole, Happy M ; Michniak-Kohn, BB Date: Dec 2015 To date, effective treatment, prophylaxis, and control of tuberculosis (TB) infection is mainly dependent on the use of drugs. However, patient noncompliance with prescribed anti-TB treatment schemes remains a major problem confronting ... Read more
Compatibility of polyvinyl alcohol and poly(methyl vinyl ether-co-maleic acid) blends estimated by molecular dynamics

Author: Moolman, FS ; Meunier, M ; Labuschagne, Philip W ; Truter, PA Date: 25 Jul 2005 The CSIR has developed a novel oxygen barrier technology for plastics packaging based on interpolymer complex formation between PVOH (polyvinyl alcohol) and PMVE-MA (poly(methyl vinyl ether-co-maleic acid)). As interpolymer complexation ... Read more
Computational investigation of the binding characteristics of ß-amyloid fibrils

Author: Marondedze, EF ; Govender, Krishna ; Govender, PP Date: Jan 2020 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 ... Read more
Controlling the quantum world with light

Author: Uys, H ; Akhalwaya, I ; Botha, N ; Burd, S ; Hendriks, A ; Madigoe, R ; Ombinda-Lemboumba, Saturnin ; Smit, A ; Kloppers, H ; Steyn, J ; Botha, L Date: Oct 2012 In this presentation the authors discuss the technological relevance of quantum mechanics, and describe how researchers use light to control the atomic and molecular world at its most fundamental level. Read more
Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling

Author: Tolufashe, FF ; Lawal, MM ; Govender, Krishna K ; Shode, FO ; Singh, T Date: Mar 2021 A group of bioactive compounds known as triterpenoids, which are often found in plant materials, have been tested to possess nutritional and pharmaceutical activity. These plant components are referred to as nutraceuticals, and are used as ... Read more
Origin of electrochemical activity in nano-Li2MnO3; stabilization via a ‘point defect scaffold’

Author: Sayle, TXT ; Caddeo, F ; Monama, Nkwe O ; Kgatwane, KM ; Ngoepe, PE ; Sayle, DC Date: 2015 Molecular dynamics (MD) simulations of the charging of Li2MnO3 reveal that the reason nanocrystalline-Li2MnO3 is electrochemically active, in contrast to the parent bulk-Li2MnO3, is because in the nanomaterial the tunnels, in which the Li ... Read more
Spectroscopic and computer modelling studies of mixed-cation superionic fluorites

Author: Netshisaulu, TT ; Chadwick, AV ; Ngoepe, PE ; Catlow, CRA Date: 19 Oct 2005 Mixed-cation superionic fluorites are exceptionally good F- ion conductors due to the mixed nature of the cation sublattice. In this study, the authors used the extended x-ray absorption fine structure (EXAFS) spectroscopy to gain insights ... Read more

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Browsing by Subject "Molecular dynamics"

Browsing by Subject "Molecular dynamics"

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