Peptide folding simulations
Peptide folding simulations
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DOI：
10.1016/s0959-440x(03)00040-x
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发表时间：
2003-04-01
影响因子：
6.8
通讯作者：
García, AE
中科院分区：
文献类型：
--
作者：
Gnanakaran, S;Nymeyer, H;García, AE
在设计的小肽，模仿蛋白质的复杂性，纳秒时间分辨光谱方法研究肽和现代的发展，高度并行的模拟算法的最新进展的发展已经走到一起，给我们一个详细的肽折叠动力学的图片。两个新实现的模拟技术，平行副本动力学和副本交换分子动力学，现在可以直接从模拟肽形成的动力学和热力学，分别描述。鉴于这些发展，仿真社区现在有工具来验证和验证仿真协议和模型（力场）。
Developments in the design of small peptides that mimic proteins in complexity, recent advances in nanosecond time-resolved spectroscopy methods to study peptides and the development of modern, highly parallel simulation algorithms have come together to give us a detailed picture of peptide folding dynamics. Two newly implemented simulation techniques, parallel replica dynamics and replica exchange molecular dynamics, can now describe directly from simulations the kinetics and thermodynamics of peptide formation, respectively. Given these developments, the simulation community now has the tools to verify and validate simulation protocols and models (forcefields).