ArticleBiophysical journal2022
Skin permeability prediction with MD simulation sampling spatial and alchemical reaction coordinates.
Article in Biophysical journal, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
15 citing papers in PubMed.
- Experimental and molecular dynamics investigation of ZnO nanoparticle size effects on sunscreen performance and skin-lipid interactions.Journal of molecular modeling · 2026Article
- Enabling Biomolecular Simulations with Neural Network Potentials in GROMACS.Journal of chemical theory and computation · 2026Article
- Umbrella Sampling Workflows for Fast-Converging PMF Calculations without Artificial WHAM Constraints.Journal of chemical theory and computation · 2026Article
- Advances in the application of computational toxicology in cosmetic safety assessment.Archives of toxicology · 2026Review
- Influence of Membrane Composition on the Passive Membrane Penetration of Industrially Relevant NSO-Heterocycles.International journal of molecular sciences · 2025Article
- AI-Driven Innovation in Skin Kinetics for Transdermal Drug Delivery: Overcoming Barriers and Enhancing Precision.Pharmaceutics · 2025Review
- Fine-tuning molecular mechanics force fields to experimental free energy measurements.bioRxiv : the preprint server for biology · 2025Article
- Simulating the Skin Permeation Process of Ionizable Molecules.Journal of chemical information and modeling · 2024Article
- Progress in Topical and Transdermal Drug Delivery Research-Focus on Nanoformulations.Pharmaceutics · 2024Review
- Model-Informed Drug Development: In Silico Assessment of Drug Bioperformance following Oral and Percutaneous Administration.Pharmaceuticals (Basel, Switzerland) · 2024Review
- Molecular Organization of the Skin Barrier.Acta dermato-venereologica · 2023Review
- Understanding Drug Skin Permeation Enhancers Using Molecular Dynamics Simulations.Journal of chemical information and modeling · 2023Article
- In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations.The journal of physical chemistry. B · 2023Article
- Article
- In Silico Prediction of Skin Permeability Using a Two-QSAR Approach.Pharmaceutics · 2022Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A molecular-level understanding of skin permeation may rationalize and streamline product development, and improve quality and control, of transdermal and topical drug delivery systems. It may also facilitate toxicity and safety assessment of cosmetics and skin care products. Here, we present new molecular dynamics simulation approaches that make it possible to efficiently sample the free energy and local diffusion coefficient across the skin's barrier structure to predict skin permeability and the effects of chemical penetration enhancers. In particular, we introduce a new approach to use two-dimensional reaction coordinates in the accelerated weight histogram method, where we combine sampling along spatial coordinates with an alchemical perturbation virtual coordinate. We present predicted properties for 20 permeants, and demonstrate how our approach improves correlation with ex vivo/in vitro skin permeation data. For the compounds included in this study, the obtained log K
Indexed as
Identifiers
What OpenQuestion holds
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.