All-atom protein-folding simulations in generalized-ensembles

被引：0

作者：

Alves, NA

Peng, Y

Hansmann, UHE

机构：

[1] Univ Sao Paulo, FFCLRP, Dept Fis & Matemat, BR-14040901 Ribeirao Preto, SP, Brazil

[2] Michigan Technol Univ, Dept Phys, Houghton, MI 49931 USA

来源：

BRAZILIAN JOURNAL OF PHYSICS | 2004年 / 34卷 / 2A期

关键词：

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We review the generalized-ensemble approach to protein studies. Focusing on the problem of secondary structure formation, we show that these sophisticated techniques allow efficient simulations of all-atom protein models and may lead to a deeper understanding of the folding mechanism in proteins.

引用

收藏

页码：363 / 367

页数：5

相关论文

共 24 条

[1] Partition function zeros and finite size scaling of helix-coil transitions in a polypeptide [J].

Alves, NA ;

Hansmann, UHE .

PHYSICAL REVIEW LETTERS, 2000, 84 (08) :1836-1839

[2] MULTICANONICAL ALGORITHMS FOR 1ST ORDER PHASE-TRANSITIONS [J].

BERG, BA ;

NEUHAUS, T .

PHYSICS LETTERS B, 1991, 267 (02) :249-253

[3]

De Oliveira P. M. C., 1996, Brazilian Journal of Physics, V26, P677

[4] Broad Histogram simulation: Microcanonical Ising dynamics [J].

De Oliveira, PMC .

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 1998, 9 (03) :497-503

[5] [SMMP] A modern package for simulation of proteins [J].

Eisenmenger, F ;

Hansmann, UHE ;

Hayryan, S ;

Hu, CK .

COMPUTER PHYSICS COMMUNICATIONS, 2001, 138 (02) :192-212

[6] NEW MONTE-CARLO TECHNIQUE FOR STUDYING PHASE-TRANSITIONS [J].

FERRENBERG, AM ;

SWENDSEN, RH .

PHYSICAL REVIEW LETTERS, 1988, 61 (23) :2635-2638

[7]

Hansmann U. H. E., 1999, ANN REV COMPUTATIONA, VVI, P129

[8] Parallel tempering algorithm for conformational studies of biological molecules [J].

Hansmann, UHE .

CHEMICAL PHYSICS LETTERS, 1997, 281 (1-3) :140-150

[9] COMPARATIVE-STUDY OF MULTICANONICAL AND SIMULATED ANNEALING ALGORITHMS IN THE PROTEIN-FOLDING PROBLEM [J].

HANSMANN, UHE ;

OKAMOTO, Y .

PHYSICA A, 1994, 212 (3-4) :415-437

[10] PREDICTION OF PEPTIDE CONFORMATION BY MULTICANONICAL ALGORITHM - NEW APPROACH TO THE MULTIPLE-MINIMA PROBLEM [J].

HANSMANN, UHE ;

OKAMOTO, Y .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14 (11) :1333-1338