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1. Mechanisms of single-walled carbon nanotube network formation and its configuration in polymer-based nanocomposites
Alen Oseli, Alenka Vesel, Ema Žagar, Lidija Slemenik Perše, 2021, original scientific article

Keywords: nanocomposites, single-walled carbon nanotubes, network formation, molecular dynamics, Doi-Edwards theory
Full text (file, 14,83 MB) This document has more files! More...

2. The phase diagram of Mercedes Benz model of water using nested sampling algorithm and molecular dynamics simulations
Peter Ogrin, Tomaž Urbič, 2024, original scientific article

Keywords: water, Mercedes Benz model, nested sampling, molecular dynamics, phase diagram
Full text (file, 1,70 MB) This document has more files! More...

3. Open molecular dynamics simulations of liquids
Jurij Sablić, 2017, doctoral dissertation

Keywords: open boundary molecular dynamics, simulations, fluid dynamics, star polymers, monopolar organic solvents, thiolated organic nanoparticles
Full text (file, 8,15 MB)

4. Study of molecular dynamics with oscillating spatial discord of spin phase
Sergej Faletič, 2016, doctoral dissertation

Keywords: nuclear magnetic resonance, molecular dynamics, diffusion, porous media, PGSE method, CPMG method
Full text (file, 2,33 MB)

5. Multiscale simulation of biomolecular systems
Julija Zavadlav, 2015, doctoral dissertation

Keywords: biophysics, molecular dynamics, molecular liquids, biomolecules, DNA, simulations
Full text (file, 8,59 MB)

6. Continuum modeling and simulation of fluids at nanoscale
Aleksandar Popadić, 2018, doctoral dissertation

Keywords: fullerenes, carbon nanotubes, polymer melts, computational fluid dynamics, finite volume method, partial slip, molecular dynamics, Monte Carlo
Full text (file, 8,10 MB)

7. Interparticle interactions in aqueous solutions of globular proteins
Sandi Brudar, 2020, doctoral dissertation

Keywords: lysozyme, globular proteins, protein-protein interactions, cloud point temperature, phase stability, amyloid fibrils, buffer-specific effects, molecular dynamics, expression of proteins
Full text (file, 180,70 MB)

8. Study of structural dynamics of nuclear receptor PPARγ with molecular dynamics simulations
Filip Cernatič, 2020, master's thesis

Keywords: nuclear receptor, PPARγ, CDK5, phosphorylation, molecular dynamics
Full text (file, 2,48 MB)

9. Discovery of novel Hsp90 C-terminal inhibitors using 3D-pharmacophores derived from molecular dynamics simulations
Tihomir Tomašič, Martina Durcik, Bradley M. Keegan, Darja Gramec, Živa Zajec, Brian S. J. Blagg, Sharon D. Bryant, 2020, original scientific article

Keywords: allosteric, cancer, Hsp90, inhibitor, molecular dynamics, pharmacophores, virtual screening
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10. Molecular dynamics-derived pharmacophore model explaining the nonselective aspect of K$_V$10.1 pore blockers
Žan Toplak, Franci Merzel, Luis A. Pardo, Lucija Peterlin-Mašič, Tihomir Tomašič, 2021, original scientific article

Keywords: cancer, Eag1, hERG, K$_V$10.1 inhibitors, molecular dynamics, pharmacophore
Full text (file, 10,02 MB) This document has more files! More...
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