| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 10337811 | Journal of Molecular Graphics and Modelling | 2011 | 11 Pages |
Abstract
⺠We developed a cavity detection method that fully accounts for protein dynamics. ⺠MD simulations are used to sample protein cavities by solvent molecules. ⺠Cavities are described as regions of high solvent residence probability. ⺠Our method is suitable for isolated cavities, tunnels and surface clefts. ⺠Cavities can be exported as individually selectable objects in PDB format. ⺠For each cavity total volume and profiles of cross-sectional area can be calculated.
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Authors
Martin Raunest, Christian Kandt,