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Neighbor-list reduction: Optimization for computation of molecular van der Waals and solvent-accessible surface areas |
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| Authors: | Jö rg Weiser,Armin A. Weiser,Peter S. Shenkin,W. Clark Still |
| Abstract: | |
| Keywords: | van der Waals surface area (vdWSA) solvent-accessible surface area (SASA), numerical calculation neighbor list united- and all-atom representations protein structures |