ArticleJournal of chemical theory and computation2022
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 68 papers.
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Who cites it
68 citing papers in PubMed.
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- Semi-solid Extrusion 3D Printing of Chitosan/Carbon Nanotube Nanocomposite Films for Microextraction of Pesticides in Water.ACS omega · 2026Article
- PFAS Adsorption on Amine-Functionalized Silica Nanoparticles: Interactions, Mechanisms, and Molecular Insights.ACS applied materials & interfaces · 2026Article
- Molecular design principles for Photosystem I-based biohybrid solar fuel catalysts.bioRxiv : the preprint server for biology · 2026Article
- Harnessing Bacterial Lipid Coatings on Gold Nanoparticles for Enhanced Cell Adhesion Applications.Small science · 2026Article
- HydroNanoConstruct: A Web Application for Digital Construction, Crystal Growth Investigation, and Atomistic Descriptor Calculation of Hydrated Metal Oxide Nanoparticles Powered by the EosCloud Platform.Journal of chemical information and modeling · 2026Article
- Genetically Engineered Light-Responsive In Situ Hydrogels for Immunomodulation and Multimodal Therapy in Metastatic Triple-Negative Breast Cancer.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Smart Nanomedicines for Neurodegenerative Diseases: Empowering New Therapies with Molecular Imaging and Artificial Intelligence.Molecular diagnosis & therapy · 2026Review
- Antibacterial and antibiofilm activity of nanoparticles inRSC advances · 2025Article
- Investigation of Akt1 behavior on gold surface from molecular dynamics insight.Scientific reports · 2025Article
- Caffeine, riboflavin and curcumin amended clays for PFAS binding.Computers & chemical engineering · 2025Article
- Effect of Solvents on Lignin-Surface Interactions via Molecular Dynamics Simulations.The journal of physical chemistry. B · 2025Article
- Quantitative Nanometrology of Binary Particle Systems Using Fluorescence Recovery after Photobleaching: Application to Colloidal Silica.Langmuir : the ACS journal of surfaces and colloids · 2025Article
8 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
12 authors.
Funding
Abstract
Molecular modeling and simulation are invaluable tools for nanoscience that predict mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide molecular-level insight into underlying mechanisms. However, building nanomaterial-containing systems remains challenging due to the lack of reliable and integrated cyberinfrastructures. Here we present Nanomaterial Modeler in CHARMM-GUI, a web-based cyberinfrastructure that provides an automated process to generate various nanomaterial models, associated topologies, and configuration files to perform state-of-the-art molecular dynamics simulations using most simulation packages. The nanomaterial models are based on the interface force field, one of the most reliable force fields (FFs). The transferability of nanomaterial models among the simulation programs was assessed by single-point energy calculations, which yielded 0.01% relative absolute energy differences for various surface models and equilibrium nanoparticle shapes. Three widely used Lennard-Jones (LJ) cutoff methods are employed to evaluate the compatibility of nanomaterial models with respect to conventional biomolecular FFs: simple truncation at
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.