A Proposal for the Revision of Molecular Boundary Typology
- Authors
- Kim, Deok-Soo; Won, Chung-In; Bhak, Jong
- Issue Date
- Oct-2010
- Publisher
- TAYLOR & FRANCIS INC
- Keywords
- van der Waals surface; Connolly surface; Lee-Richards surface; Molecular surface; Solvent-accessible surface; Solvent-excluded surface; Blended surface; Offset surface
- Citation
- JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, v.28, no.2, pp.277 - 287
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Volume
- 28
- Number
- 2
- Start Page
- 277
- End Page
- 287
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/173630
- DOI
- 10.1080/07391102.2010.10507359
- ISSN
- 0739-1102
- Abstract
- Molecular shape is essential in understanding molecular function, and understanding molecular shape requires definition of molecular boundaries. In this paper, we review the conceptual evolution of three molecular boundary types: the van der Waals surface. the Connolly surface, and the Lee-Richards (accessible) surface. Then, we point out the confusion among the names of these surfaces existing in the literature. Since it is desirable to have a well-defined terminology in a discipline, we propose the standard names of the three molecular boundary types and their corresponding volumes in order to maximize consistency among researchers, respect the first individual who defined or computed a surface type, and promote collaboration between biologists and geometers.
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