TY  - JOUR
AU  - Quan, Chaoyu
AU  - Stamm, Benjamin
TI  - Meshing molecular surfaces based on analytical implicit representation
JO  - Journal of molecular graphics and modelling
VL  - 71
SN  - 1093-3263
CY  - New York, NY [u.a.]
PB  - Elsevier
M1  - FZJ-2017-04538
SP  - 200 - 210
PY  - 2017
AB  - We develop an algorithm for meshing molecular surfaces that is based on patch-wise meshing using an advancing-front method adapted to the particular case of molecular surfaces. We focus on the solvent accessible surface (SAS) and the solvent excluded surface (SES). The essential ingredient is a newly developed analysis of such surfaces in [18] that allows to describe all SES-singularities a priori and therefore a complete characterization of the SES. In addition, an algorithm for filling molecular inner holes is proposed based on the pre-computed data structures of molecular surfaces.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000394062800020
DO  - DOI:10.1016/j.jmgm.2016.11.008
UR  - https://juser.fz-juelich.de/record/834630
ER  -