{"data":{"id":81,"name":"MDUSSlip","abbreviation":"MDUSSlip","description":"<h2 dir=\"ltr\"><strong>Umbrella sampling with Slipids force fields<\/strong><\/h2>\r\n\r\n<p dir=\"ltr\"><strong>Umbrella sampling<\/strong>&nbsp;is an enhanced sampling technique used in computational chemistry to predict energetical landscape by intensive sampling of conformational space. In calculations of permeation through membranes, a set of initial drug positions across the membrane is estimated. For each of those, a simulation is performed, restraining the drug in position with a harmonic potential to sample the conformational space along reaction coordinate. Using Weighted Histogram Analysis Method (WHAM), PMF is recovered and thermodynamic properties of drug membrane permeation are calculated.<\/p>\r\n\r\n<p dir=\"ltr\"><strong>Slipids<\/strong> (Stockhol lipids) is was systematicaly derived from CHARMM36 force field and provides improvements in geometry and energies of lipids. FF was parametrized on DMPC lipid bilayer model.&nbsp;<\/p>\r\n","categories":[{"id":11,"title":"Atomistic MD","breadcrumb":[{"id":6,"title":"Simulated"},{"id":11,"title":"Atomistic MD"}]}],"url":"https:\/\/molmedb.upol.cz\/api\/v1\/methods\/81","landing_page":"https:\/\/molmedb.upol.cz\/method\/81","created_at":"2020-11-18T09:22:01.000000Z","updated_at":"2020-11-18T09:22:01.000000Z"}}