Re-examination of structure optimization of off-lattice protein AB models by conformational space annealing.
The global structural optimization is carried out for off-lattice protein AB models in two and three dimensions by conformational space annealing. The models consist of hydrophobic and hydrophilic monomers in Fibonacci sequences. To accelerate the convergence, we have introduced a shift operator in the internal coordinate system, and effectively reduced the search space by forming a quotient space. With this, we significantly improve our previous results on AB models, and provide new low energy conformations. This work provides insights on exploring complicated energy landscapes by exploiting the advantages and limitations of CSA.
Lee
Jinwoo
J
Department of Mathematics, Kwangwoon University, 26 Kwangoon Street, Nowon-Gu, Seoul 139-701 Korea. jlee@kias.re.kr
Joo
Keehyoung
K
Kim
Seung-Yeon
SY
Lee
Jooyoung
J
D008956:Models, Chemical; D008958:Models, Molecular; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D013816:Thermodynamics
D011506:Proteins