ArticleMembranes2022
On the Choice of Different Water Model in Molecular Dynamics Simulations of Nanopore Transport Phenomena.
Article in Membranes, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Integrating Synthesis, Pharmacological Activity, and Molecular Modeling to Explore 1,2,4-Triazine Fused Thiazolidin-4-one Derivatives as GABACNS & neurological disorders drug targets · 2026Article
- A Comparative Bioinformatic Investigation of the Rubisco Small Subunit Gene Family in True Grasses Reveals Novel Targets for Enhanced Photosynthetic Efficiency.International journal of molecular sciences · 2025Article
- Influence of Inner Lining Atoms of Multilayered Hexagonal Boron Nitride Porous Membrane on Desalination.Micromachines · 2025Article
- Impact of subtype C-specific amino acid variants on HIV-1 Tat-TAR interaction: insights from molecular modelling and dynamics.Virology journal · 2024Article
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3 authors.
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Abstract
The water transport through nanoporous multilayered graphene at 300k is investigated using molecular dynamics (MD) simulation with different water models in this study. We used functionalized and non-functionalized membranes along with five different 3-point rigid water models: SPC (simple point charge), SPC/E (extended simple point charge), TIP3P-FB (transferable intermolecular potential with 3 points-Force Balance), TIP3P-EW (transferable intermolecular potential with 3 points with Ewald summation) and OPC3 (3-point optimal point charge) water models. Based on our simulations with two water reservoirs and a porous multilayered graphene membrane in-between them, it is evident that the water transport varies significantly depending on the water model used, which is in good agreement with previous works. This study contributes to the selection of a water model for molecular dynamics simulations of water transport through multilayered porous graphene.
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