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• W1990686613 abstract "Cell-surface receptors are the most common target for therapeutic drugs. The design and optimization of next generation synthetic drugs require a detailed understanding of the interaction with their corresponding receptors. Mathematical approximations to study ligand-receptor systems based on reaction kinetics strongly simplify the spatial constraints of the interaction, while full atomistic ligand-receptor models do not allow for a statistical many-particle analysis, due to their high computational requirements. Here we present a generic coarse-grained model for ligand-receptor systems that accounts for the essential spatial characteristics of the interaction, while allowing statistical analysis. The model captures the main features of ligand-receptor kinetics, such as diffusion dependence of affinity and dissociation rates. Our model is used to characterize chimeric compounds, designed to take advantage of the receptor over-expression phenotype of certain diseases to selectively target unhealthy cells. Molecular dynamics simulations of chimeric ligands are used to study how selectivity can be optimized based on receptor abundance, ligand-receptor affinity and length of the linker between both ligand subunits. Overall, this coarse-grained model is a useful approximation in the study of systems with complex ligand-receptor interactions or spatial constraints." @default.
• W1990686613 created "2016-06-24" @default.
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• W1990686613 date "2013-11-14" @default.
• W1990686613 modified "2023-10-18" @default.
• W1990686613 title "A Tunable Coarse-Grained Model for Ligand-Receptor Interaction" @default.
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• W1990686613 doi "https://doi.org/10.1371/journal.pcbi.1003274" @default.
• W1990686613 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3828130" @default.
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