{"data":{"id":39,"name":"MDUSG43A1S3","abbreviation":"MDUSG43A1S3","description":"<p dir=\"ltr\" style=\"text-align:justify\"><strong>Umbrella sampling with GROMOS 43A1-S3<\/strong><\/p>\r\n\r\n<p dir=\"ltr\" style=\"text-align:justify\"><strong>Umbrella sampling <\/strong>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><strong>GROMOS <\/strong>43a1-s3 force field is a united atom (UA) force field parametrized for a broad range of biomolecular systems.<\/p>\r\n","categories":[{"id":12,"title":"United atoms MD","breadcrumb":[{"id":6,"title":"Simulated"},{"id":12,"title":"United atoms MD"}]}],"url":"https:\/\/molmedb.upol.cz\/api\/v1\/methods\/39","landing_page":"https:\/\/molmedb.upol.cz\/method\/39","created_at":"2019-04-26T08:24:10.000000Z","updated_at":"2019-07-19T07:09:15.000000Z"}}