ArticleThe Journal of chemical physics2014
More than the sum of its parts: coarse-grained peptide-lipid interactions from a simple cross-parametrization.
Article in The Journal of chemical physics, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Peptide-Based Strategies AgainstPharmaceuticals (Basel, Switzerland) · 2025Review
- Coarse-Grained Modeling Using Neural Networks Trained on Structural Data.Journal of chemical theory and computation · 2023Article
- From System Modeling to System Analysis: The Impact of Resolution Level and Resolution Distribution in the Computer-Aided Investigation of Biomolecules.Frontiers in molecular biosciences · 2021Review
- Molecular dynamics simulations in photosynthesis.Photosynthesis research · 2020Review
- Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force.Biophysical journal · 2020Article
- Recent Advances in Coarse-Grained Models for Biomolecules and Their Applications.International journal of molecular sciences · 2019Review
- Computational Modeling of Realistic Cell Membranes.Chemical reviews · 2019Review
- Drug-Membrane Permeability across Chemical Space.ACS central science · 2019Article
- Simulation Best Practices for Lipid Membranes [Article v1.0].Living journal of computational molecular science · 2019Article
- Article
- Multiscale Modelling of Bionano Interface.Advances in experimental medicine and biology · 2017Review
- Model parameters for simulation of physiological lipids.Journal of computational chemistry · 2016Article
- Enhanced Sampling of Coarse-Grained Transmembrane-Peptide Structure Formation from Hydrogen-Bond Replica Exchange.The Journal of membrane biology · 2015Article
- Simulations show that virus assembly and budding are facilitated by membrane microdomains.Biophysical journal · 2015Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Interfacial systems are at the core of fascinating phenomena in many disciplines, such as biochemistry, soft-matter physics, and food science. However, the parametrization of accurate, reliable, and consistent coarse-grained (CG) models for systems at interfaces remains a challenging endeavor. In the present work, we explore to what extent two independently developed solvent-free CG models of peptides and lipids--of different mapping schemes, parametrization methods, target functions, and validation criteria--can be combined by only tuning the cross-interactions. Our results show that the cross-parametrization can reproduce a number of structural properties of membrane peptides (for example, tilt and hydrophobic mismatch), in agreement with existing peptide-lipid CG force fields. We find encouraging results for two challenging biophysical problems: (i) membrane pore formation mediated by the cooperative action of several antimicrobial peptides, and (ii) the insertion and folding of the helix-forming peptide WALP23 in the membrane.
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Registered trials
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