论文标题
在随机屏障基质中对蛋白质（Cove）的蒙特卡洛模拟
A Monte Carlo simulation of a protein (CoVE) in a matrix of random barriers
论文作者
论文摘要
进行了蒙特卡洛模拟，以研究蛋白质库的结构和动力学在随机培养基中，该蛋白质是由浓度C在其天然（低温）和变性（高温）相的浓度C处随机分布而产生的。蛋白质的随机动力学在低C处的变性相扩散，它会在增加C上减慢，并停止超越阈值（CTH = 0.10）。在天然相中，蛋白质在低C下移动极慢，但在特征范围内进一步增加C（C = 0.10-0.20）的速度在被困在高C处（CTH = 0.30）之前。 Cove的回旋半径（RG）显示出对C的不同非单调依赖性（增加）在天然和变性阶段，农民的变化率较高，更明显。从结构因子的尺度估算了Cove的有效尺寸（D）：在变性相，在低C（= 0.01-0.10）处d = 2（随机线圈构象），出现某些球状化，即D？ 2.3，2.5在较高的C（= 0.2，0.3）。 C的增加似乎在天然相中降低了Cove的球形（D = 3）。
Monte Carlo simulations are performed to study structure and dynamics of a protein CoVE in random media generated by a random distribution of barriers at concentration c with a coarse-grained model in its native (low temperature) and denatured (high temperature) phase. The stochastic dynamics of the protein is diffusive in denature phase at low c, it slows down on increasing c and stops moving beyond a threshold (cth = 0.10). In native phase, the protein moves extremely slow at low c but speeds up on further increasing c in a characteristic range (c = 0.10 - 0.20) before getting trapped at high c (cth = 0.30). The radius of gyration (Rg) of CoVE shows different non-monotonic dependence on c (increase followed by decay) in native and denature phase with a higher and sharper rate of change in farmer. Effective dimension (D) of CoVE is estimated from the scaling of structure factor: in denatured phase, D = 2 (a random coil conformation) at low c (= 0.01 - 0.10) with appearance of some globularization i.e. D ? 2.3, 2.5 at higher c (= 0.2, 0.3). Increasing c seems to reduce the globularity (D = 3) of CoVE in native phase.
