构象变化的最大通量转换路径
Maximum Flux Transition Paths of Conformational Change
摘要：
给定一个生物分子系统的两个亚稳态A和B，问题是计算从A到B跃迁的可能路径。这样的计算是更翔实和更易于管理的，如果做了一个减少集合的集体变量选择，使路径集群在集体变量空间。计算任务变成了计算这样一个集群的“中心”。定义中心的一个好方法是使用提交者的概念，它在集体变量空间中的一点的值是该点的轨迹在A之前到达B的概率。提交者将过渡区“划分”为一组isocommittor。最大通量转变路径被定义为在（局部地）具有不同反应轨迹的最高交叉率的点处交叉每个isocommitator的路径。(This路径不同于Huo和Straub的MaxFlux方法。有人认为，这样的路径是更接近一个理想的路径比别人已经提出了可能的例外的有限温度弦方法path.To使计算易于处理，三个近似介绍，产生的路径是一个非奇异的两点边值问题的解决方案。对于这样的问题，人们可以构造一个简单而鲁棒的算法。一个这样的算法和它的性能进行了讨论。
英文摘要：
Given two metastable states A and B of a biomolecular system, the problem is to calculate the likely paths of the transition from A to B. Such a calculation is more informative and more manageable if done for a reduced set of collective variables chosen so that paths cluster in collective variable space. The computational task becomes that of computing the "center" of such a cluster. A good way to define the center employs the concept of a committor, whose value at a point in collective variable space is the probability that a trajectory at that point will reach B before A. The committor "foliates" the transition region into a set of isocommittors. The maximum flux transition path is defined as a path that crosses each isocommittor at a point which (locally) has the highest crossing rate of distinct reactive trajectories. (This path is different from that of the MaxFlux method of Huo and Straub.) It is argued that such a path is nearer to an ideal path than others that have been proposed with the possible exception of the finite-temperature string method path. To make the calculation tractable, three approximations are introduced, yielding a path that is the solution of a nonsingular two-point boundary-value problem. For such a problem, one can construct a simple and robust algorithm. One such algorithm and its performance is discussed.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
