Structural changes of a single polymer chain via multicanonical molecular dynamics simulation

被引：0

作者：

Uehara, K ^{[1
]}

Shimizu, H ^{[1
]}

Hiwatari, Y ^{[1
]}

机构：

[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

来源：

STATISTICAL PHYSICS | 2000年 / 519卷

关键词：

D O I：

暂无

中图分类号：

Q6 [生物物理学];

学科分类号：

071011 ;

摘要：

Structural changes and folding properties of 2- and 3-dimensional di-block polyampholytes are investigated via multicanonical molecular dynamics simulations. The restricted free energy of the 2-dimensional system clearly shows double well structure at intermediate temperature region, which is indicative of the structural transition between extended and compact structures. In the 3-dimensional system, only single well structure in the restricted free energy is observed.

引用

页码：307 / 313

页数：7

共 9 条

[1] NEW APPROACH TO SPIN-GLASS SIMULATIONS [J].

BERG, BA ;

CELIK, T .

PHYSICAL REVIEW LETTERS, 1992, 69 (15) :2292-2295

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

BERG, BA ;

NEUHAUS, T .

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

[3] MULTICANONICAL ENSEMBLE - A NEW APPROACH TO SIMULATE 1ST-ORDER PHASE-TRANSITIONS [J].

BERG, BA ;

NEUHAUS, T .

PHYSICAL REVIEW LETTERS, 1992, 68 (01) :9-12

[4] Context-dependent secondary structure formation of a designed protein sequence [J].

Minor, DL ;

Kim, PS .

NATURE, 1996, 380 (6576) :730-734

[5] A selectively enhanced multicanonical molecular dynamics method for conformational sampling of peptides in realistic water molecules [J].

Nakajima, N .

CHEMICAL PHYSICS LETTERS, 1998, 288 (2-4) :319-326

[6] Multicanonical ensemble generated by molecular dynamics simulation for enhanced conformational sampling of peptides [J].

Nakajima, N ;

Nakamura, H ;

Kidera, A .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (05) :817-824

[7] Flexible docking of a ligand peptide to a receptor protein by multicanonical molecular dynamics simulation [J].

Nakajima, N ;

Higo, J ;

Kidera, A ;

Nakamura, H .

CHEMICAL PHYSICS LETTERS, 1997, 278 (4-6) :297-301

[8]

SHIMIZU H, IN PRESS MOL SIM

[9] A NONITERATIVE MATRIX-METHOD FOR CONSTRAINT MOLECULAR-DYNAMICS SIMULATIONS [J].

YONEYA, M ;

BERENDSEN, HJC ;

HIRASAWA, K .

MOLECULAR SIMULATION, 1994, 13 (06) :395-405

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