三维球格蛋白质的无偏采样
Unbiased sampling of globular lattice proteins in three dimensions
摘要：
我们提出了一个蒙特卡罗方法，允许有效的和无偏采样的哈密顿走上一个立方格子。这样的行走是自我避免的，并且只访问每个网格站点一次。它们通常被用作球状蛋白的简单模型，在添加适当的局部相互作用后。我们的算法可以很容易地配备这样的相互作用，但我们在这里主要研究的灵活的均聚物的情况下，每个构象产生均匀的概率。我们认为，该算法是遍历的，有动力学指数z=0。然后，我们用它来研究大小高达64^3 = 262144单体的聚合物。结果提出了有效的端点之间的相互作用，并与系统的边界的相互作用。
英文摘要：
We present a Monte Carlo method that allows efficient and unbiased sampling of Hamiltonian walks on a cubic lattice. Such walks are self-avoiding and visit each lattice site exactly once. They are often used as simple models of globular proteins, upon adding suitable local interactions. Our algorithm can easily be equipped with such interactions, but we study here mainly the flexible homopolymer case where each conformation is generated with uniform probability. We argue that the algorithm is ergodic and has dynamical exponent z=0. We then use it to study polymers of size up to 64^3 = 262144 monomers. Results are presented for the effective interaction between end points, and the interaction with the boundaries of the system.
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