biostudies-literatureCrossley-Lewis JBiotechnology and Biological Sciences Research CouncilEngineering and Physical Sciences Research Council108606https://www.ebi.ac.uk/biostudies/studies/S-EPMC7616772biostudies-literatureUnknown125Interactive molecular dynamics simulation in virtual reality (iMD-VR) is emerging as a promising technique in molecular science. Here, we demonstrate its use in a range of fifteen applications in materials science and heterogeneous catalysis. In this work, the iMD-VR package Narupa is used with the MD package, DL_POLY [1]. We show how iMD-VR can be used to: (i) investigate the mechanism of lithium fast ion conduction by directing the formation of defects showing that vacancy transport is favoured over interstitialcy mechanisms, and (ii) guide a molecule through a zeolite pore to explore diffusion within zeolites, examining in detail the motion of methyl n-hexanoate in H-ZSM-5 zeolite and identifying bottlenecks restricting diffusion. iMD-VR allows users to manipulate these systems intuitively, to drive changes in them and observe the resulting changes in structure and dynamics. We make these simulations available, as a resource for both teaching and research. All simulation files, with videos, can be found online (https://doi.org/10.5281/zenodo.8252314) and are provided as open-source material.Journal of molecular graphics & modellingInteractive molecular dynamics in virtual reality for modelling materials and catalysts.PMC76167721274908EP/G007705/1EP/M015378/1BB/L018756/1GR/R86119/01EP/N024117/1EP/M027546/1BB/T017066/1EP/W013738/1EP/J010588/1EP/R029407/1EP/R029407/2EP/L000253/1EP/G042853/1EP/V028537/1EP/M022609/1BB/V016768/1EP/I030395/1BB/L01386X/1BB/K016601/1BB/R016445/1EP/X035859/1EP/E022197/1BB/RO16445/1EP/G002843/1Glowacki DRTodorov ITAllan NLYong CWMulholland AJDunn JSunley GJCrossley-Lewis JBuda CElena AMfalseInteractive molecular dynamics in virtual reality for modelling materials and catalysts.Interactive molecular dynamics simulation in virtual reality (iMD-VR) is emerging as a promising technique in molecular science. Here, we demonstrate its use in a range of fifteen applications in materials science and heterogeneous catalysis. In this work, the iMD-VR package Narupa is used with the MD package, DL_POLY [1]. We show how iMD-VR can be used to: (i) investigate the mechanism of lithium fast ion conduction by directing the formation of defects showing that vacancy transport is favoured over interstitialcy mechanisms, and (ii) guide a molecule through a zeolite pore to explore diffusion within zeolites, examining in detail the motion of methyl n-hexanoate in H-ZSM-5 zeolite and identifying bottlenecks restricting diffusion. iMD-VR allows users to manipulate these systems intuitively, to drive changes in them and observe the resulting changes in structure and dynamics. We make these simulations available, as a resource for both teaching and research. All simulation files, with videos, can be found online (https://doi.org/10.5281/zenodo.8252314) and are provided as open-source material.2023-01-01T00:00:00Z2023 Dec2025-04-03T23:23:48.668Z2025-04-03T23:23:48.668ZS-EPMC76167723766061510.1016/j.jmgm.2023.108606