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4. On the effects of different trans and cis populations in azobenzene liquid crystal elastomers: a Monte Carlo investigationGregor Skačej, Lara Querciagrossa, Claudio Zannoni, 2023, original scientific article Keywords: liquid crystal elastomers, azobenzene, physical chemistry, actuation, Gay−Berne potential, Monte Carlo simulations, liquid chromatography, molecular structure, order, stress Full text (file, 5,04 MB) This document has more files! More... |
5. Cellular excitability and ns-pulsed electric fieldsLea 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 Full text (file, 2,85 MB) This document has more files! More... |
6. Small-Molecule Galectin Ligands: Structure-Based Optimisation of Affinity and SelectivitySjors Van Klaveren, 2024, doctoral dissertation Keywords: Galectins, ligands, inhibitors, drug discovery, molecular dynamics simulations, virtual screening, docking studies, structure-activity relationship, X-ray crystallography. Full text (file, 20,83 MB) |
7. Machine learning heralding a new development phase in molecular dynamics simulationsEva Prašnikar, Martin Ljubič, Andrej Perdih, Jure Borišek, 2024, review article Keywords: molecular dynamics simulations, machine learning, deep learning, artificial intelligence Full text (file, 4,40 MB) This document has more files! More... |
8. Molecular choreographyBarbara Herlah, Matic Pavlin, Andrej Perdih, 2024, original scientific article Keywords: type IIA DNA topoisomerase, T-segment, catalytic cycle, molecular simulations, molecular dynamics Full text (file, 10,65 MB) This document has more files! More... |