Fuzzy molecular surfaces.
Surface area of a macromolecule, accessible to a solvent, is defined and calculated, taking into account the probabilistic character of atomic positions due to the high frequency atomic vibrations. For a given a space point, we consider a probability of the event, that this point is covered by a macromolecule. A volume is defined as a space integral of this probability field. The envelope, accessible to a solvent molecule center, becomes fuzzy, existing only in a probabilistic sense. The accessible area is defined as a derivative of the envelope volume with respect to the probe size.
Agishtein
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Program in Applied and Computational Mathematics, Fine Hall, Princeton University, NJ 08544-1000.
D000465:Algorithms; D046911:Macromolecular Substances; D008958:Models, Molecular; D013499:Surface Properties
D046911:Macromolecular Substances