| Folding of lattice protein model chains with fixed ends |
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| 引用本文： | 吉高峰,薛彬,王炜.Folding of lattice protein model chains with fixed ends[J].中国物理 B,2004,13(9):1574-1581. |
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| 作者姓名： | 吉高峰 薛彬 王炜 |
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| 作者单位： | National Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant Nos 90103031, 10074030, 10021001 and 10204013), and the Nonlinear Project of the State Key Development Program for Basic Research of the NSM of China. |
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| 摘 要： | Using Monte Carlo simulations, we have studied the folding dynamics and thermodynamics of geometricall yconstrained lattice protein model chains. The constraints are realized by fixing one or both terminals of the chains. By comparing the results with that of the free-end chains, we find that the folding behaviours of the end-constralned chains are not completely similar to that of the free-end chains. Both kinds of constraints on the chain ends affect the folding dynamics of the chains: i.e., the folding rate, but not the thermodynamics. The thermodynamic behaviour of the one-end-fixed chains shows less difference from that of the free-end chains, while the thermodynamic behaviour of the two-end-fixed chains has obvious difference from that of the free-end chains. The origin of these differences comes from the differences of the ergodicitv of the chains in the conformational space.
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| 关 键 词： | 蒙特卡罗模拟 折叠行为 蛋白质格子模型 分子热力学 蛋白质链 生物力学 |
| 收稿时间： | 2004-02-19 |
Folding of lattice protein model chains with fixed ends |
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| Ji Gao-Feng,Xue Bin and Wang Wei.Folding of lattice protein model chains with fixed ends[J].Chinese Physics B,2004,13(9):1574-1581. |
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| Authors: | Ji Gao-Feng Xue Bin and Wang Wei |
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| Institution: | National Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, China |
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| Abstract: | Using Monte Carlo simulations, we have studied the folding dynamics and thermodynamics of geometrically constrained lattice protein model chains. The constraints are realized by fixing one or both terminals of the chains. By comparing the results with that of the free-end chains, we find that the folding behaviours of the end-constrained chains are not completely similar to that of the free-end chains. Both kinds of constraints on the chain ends affect the folding dynamics of the chains: i.e., the folding rate, but not the thermodynamics. The thermodynamic behaviour of the one-end-fixed chains shows less difference from that of the free-end chains, while the thermodynamic behaviour of the two-end-fixed chains has obvious difference from that of the free-end chains. The origin of these differences comes from the differences of the ergodicity of the chains in the conformational space. |
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| Keywords: | lattice protein model Monte Carlo simulation folding behaviour constraints on the ends of chains |
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