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11. Molecular velocity auto-correlations in glycerol/water mixtures studied by NMR MGSE method
Janez Stepišnik, Carlos Mattea, Siegfried Stapf, Aleš Mohorič, 2020, original scientific article

Keywords: molecular dynamics, nuclear magnetic resonance, MGSE method, glycerol/water mixture, NMR, gradient spin-echo, self-diffusion, molecular velocity auto-correlation, shear rate viscosity thickening, protein folding
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12. Dataset and analysis of molecular dynamics simulation of EpCAM ectodomain dimer
Miha Pavšič, 2021, original scientific article

Keywords: EpCAM, tumor marker, molecular dynamics simulation, structure, residue-residue contact network
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13. Development of polymer electrolytes for solid state batteries
Luis Miguel Guerrero Mejía, 2022, master's thesis/paper

Keywords: Molecular dynamics, polymerized ionic liquids, metal-ion batteries, ion diffusion, and coordination environment
Full text (file, 2,08 MB)

14. Benzimidazole-galactosides bind selectively to the galectin-8 N-terminal domain
Mujtaba Hassan, Sjors van Klaveren, Maria Håkansson, Carl Diehl, Rebeka Kovačič, Floriane Baussière, Anders Sundin, Jaka Dernovšek, Marko Anderluh, Tihomir Tomašič, Žiga Jakopin, 2021, original scientific article

Keywords: benzimidazole, galectin-8N, quinoline, selectivity, molecular dynamics, x-ray crystallography
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15. Cellular excitability and ns-pulsed electric fields
Lea Rems, Aurianne Rainot, Daniel Wiczew, Natalia Szulc, Mounir Tarek, 2024, original scientific article

Keywords: cell membrane, electroporation, lipid oxidation, molecular dynamics simulations, Hodgkin-Huxley models, voltage-gated ion channels
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16. Identification of electroporation sites in the complex lipid organization of the plasma membrane
Lea Rems, Xinru Tang, Fangwei Zhao, Sergio Pérez-Conesa, Ilaria Testa, Lucie Delemotte, 2022, original scientific article

Keywords: plasma membrane, electric field, pores, molecular dynamics simulation, machine learning, Bayesian survival analysis
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17. Areas of anomalous properties as function of shape of potential
Matevž Turk, Tomaž Urbič, 2024, published scientific conference contribution abstract

Keywords: anomalies, hierarchy, molecular dynamics, density anomaly, structural anomaly
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18. Surfactin molecules with a cone-like structure promote the formation of membrane domains with negative spontaneous curvature and induce membrane invaginations
Žiga Pandur, Samo Penič, Aleš Iglič, Veronika Kralj-Iglič, David Stopar, Mitja Drab, 2023, original scientific article

Keywords: surfactin, lipid membranes, solubilization dynamics, curved membrane nanodomains, molecular shape
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19. Small-Molecule Galectin Ligands: Structure-Based Optimisation of Affinity and Selectivity
Sjors Van Klaveren, 2024, doctoral dissertation

Keywords: Galectins, ligands, inhibitors, drug discovery, molecular dynamics simulations, virtual screening, docking studies, structure-activity relationship, X-ray crystallography.
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20. Machine learning heralding a new development phase in molecular dynamics simulations
Eva Prašnikar, Martin Ljubič, Andrej Perdih, Jure Borišek, 2024, review article

Keywords: molecular dynamics simulations, machine learning, deep learning, artificial intelligence
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