Functional Calmodulin States are Selected from an Electrostatically Tuned Free Energy Landscape
Year: 2026
Type: article
Abstract: Contents Conventional MD trajectories: Duplicate 1 μs conventional molecular dynamics (cMD) simulations for all systems. Metadynamics output files: PMF files and collective variable trajectory files obtained from duplicate metadynamics simulations were used to reconstruct the free-energy surfaces of calmodulin under different ionic strength and calcium-binding conditions. Conformer-based analyses: Unbiased cMD simulations initiated from conformers selected from metadynamics free-energy minima, together with the corresponding analysis outputs, including: Dihedral–distance analysis files Salt-bridge analysis files Radial distribution function (RDF) analysis files Associated trajectory files
Source: Sabanci University
Institutions: Sabancı Üniversitesi, Boğaziçi University
Language: English
Subfield: Molecular Biology
Domain: Life Sciences
Open Access status: green
OpenAlex ID: W7125931965