Accelerator-based look-up table for coarse-grained molecular dynamics computations by Gangopadhyay, Ananya

Subjects: “…Molecular Dynamics, Parallel Computing, Coarse-grained, GPU, LUT…”
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The efficacy of coumarin derivatives against persistent mycobacterial biofilms

Subjects: “…Molecular dynamics…”
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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

Subjects: “…Molecular dynamics…”
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Molecular simulation of thermodynamics in liquid mixtures : a mean-field approach by Saayman, Nelis

Subjects: “…Molecular dynamics -- Computer simulation…”
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Degradation of the Mechanical Properties and Hydrogen Generation in Cement Under Gamma Irradiation Assessed by Atomistic Simulation by AL Najjar, Omar

Subjects: “…Molecular dynamics…”
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Structural characterisation, anticandidal activity and mode of action of a tryptophan end-tagged tick-derived peptide

Subjects: “…Molecular dynamics simulations…”
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Investigating the photo-induced ultrafast insulator-metal phase transition in organic Cu(DCNQI)2 salts by ultrafast electron diffraction by Smit, Albert Bart

Subjects: “…Molecular dynamics…”
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Simulation of confined tethered polymers by De Villiers, Cornelius Johannes

Subjects: “…Molecular dynamics -- Simulation methods…”
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A computational framework for parallelised protein folding simulation and the investigation of protein stability by Koh, Tammara Poa Siang

Subjects: “…Molecular dynamics -- Computer simulation…”
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Development of a non-collinearly phase matched optical parametric amplifier and application in pump-probe spectroscopy by Rohwer, Egmont J.

Subjects: “…Molecular dynamics…”
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A single AKH neuropeptide activating three different fly AKH-receptors: an insecticide study via computational methods by Abdulganiyyu, Ibrahim A

Subjects: “…Molecular dynamics simulation…”
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On the computational modelling of prolyl–peptide cis–trans Isomerisation: benchmarking DFT approaches with N–acetylproline methylamide by Lategan, Francois Adriaan

Subjects: “…Molecular dynamics -- Computer simulation…”
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Investigating intermolecular interactions motifs in ammonium carboxylate salts by Odendal, James Arthur

Subjects: “…Molecular dynamics…”
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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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Atomistic Simulation of Na+ and Cl- Ions Binding Mechanisms to Tobermorite 14Å as a Model for Alkali Activated Cements by Abdelkawy, Ahmed

Subjects: “…Cement Alkali-activated Cement Greenhouse emissions Nanostructures Interfaces Water Modeling Simulation Molecular dynamics Materials science…”
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Design of a senolytic proteolysis targeting chimera against the B-cell lymphoma – extra large protein using in silico approaches

Subjects: “…Molecular Dynamics…”
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Molecular modelling and crystallographic investigation of novel synthetic cathinone 2-methyl-4'-(methylthio)-2-morpholinopropiophenone (MMMP)

Subjects: “…Molecular Dynamics…”
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Modulation of virulence factors in biofilm-forming Klebsiella pneumoniae via selected South African medicinal plants and phytochemical compounds

Subjects: “…Molecular dynamics simulations…”
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Screening of natural compounds inhibiting biofilm formation by antibiotic resistant enterobacteria using experimental trials and computational molecular modelling

Subjects: “…molecular dynamic simulation…”
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Novel analogues of the scorpion venom-derived peptide, opistoporin 1, targeting gram-negative bacteria

Subjects: “…Molecular dynamic simulations…”
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