TY - JOUR
T1 - Elastic Surface Model For Beta-Barrels
T2 - Geometric, Computational, And Statistical Analysis
AU - Toda, Magdalena
AU - Zhang, Fangyuan
AU - Athukorallage, Bhagya
N1 - Publisher Copyright:
© 2017 Wiley Periodicals, Inc.
PY - 2018/1
Y1 - 2018/1
N2 - Over the past 2 decades, many different geometric models were created for beta barrels, including, but not limited to: cylinders, 1-sheeted hyperboloids, twisted hyperboloids, catenoids, and so forth. We are proponents of an elastic surface model for beta-barrels, which includes the minimal surface model as a particular case, but is a lot more comprehensive. Beta barrel models are obtained as numerical solutions of a boundary value problem, using the COMSOL Multiphysics Modeling Software. We have compared them against the best fitting statistical models, with positive results. The geometry of each individual beta barrel, as a rotational elastic surface, is determined by the ratio between the exterior diameter and the height. Through our COMSOL computational modeling, we created a rather large variety of generalized Willmore surfaces that may represent models for beta barrels. The catenoid is just a particular solution among all these shapes.
AB - Over the past 2 decades, many different geometric models were created for beta barrels, including, but not limited to: cylinders, 1-sheeted hyperboloids, twisted hyperboloids, catenoids, and so forth. We are proponents of an elastic surface model for beta-barrels, which includes the minimal surface model as a particular case, but is a lot more comprehensive. Beta barrel models are obtained as numerical solutions of a boundary value problem, using the COMSOL Multiphysics Modeling Software. We have compared them against the best fitting statistical models, with positive results. The geometry of each individual beta barrel, as a rotational elastic surface, is determined by the ratio between the exterior diameter and the height. Through our COMSOL computational modeling, we created a rather large variety of generalized Willmore surfaces that may represent models for beta barrels. The catenoid is just a particular solution among all these shapes.
KW - beta barrel
KW - generalized Willmore energy
KW - mean curvature
KW - minimal surface
KW - protein structure
UR - http://www.scopus.com/inward/record.url?scp=85037989814&partnerID=8YFLogxK
U2 - 10.1002/prot.25400
DO - 10.1002/prot.25400
M3 - Article
C2 - 29024050
AN - SCOPUS:85037989814
SN - 0887-3585
VL - 86
SP - 35
EP - 42
JO - Proteins: Structure, Function and Bioinformatics
JF - Proteins: Structure, Function and Bioinformatics
IS - 1
ER -