A general, fast, and exact optimization, called neighbor-list ## ลฝ . reduction NLR , is presented, which can be used to accelerate the computation of hard-sphere molecular surface areas. NLR allows selected neighbors of a central atom to be removed from the computation in a preprocessing step, thu
โฆ LIBER โฆ
Fast approximations for accessible surface area and molecular volume of protein segments
โ Scribed by Micheal H. Zehfus; Jack P. Seltzer; George D. Rose
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1985
- Tongue
- English
- Weight
- 353 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0006-3525
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We analyze the contact distance distributions between nonbonded atoms in known protein structures. A complete set of van der Waals (VDW) radii for 24 protein atom types and for crystal-bound water is derived from the contact distance distributions of these atoms with a selected group of apolar atoms