Theory for trivial trajectory parallelization of multicanonical molecular dynamics and application to a polypeptide in water |
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Authors: | Ikebe Jinzen Umezawa Koji Kamiya Narutoshi Sugihara Takanori Yonezawa Yasushige Takano Yu Nakamura Haruki Higo Junichi |
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Institution: | Graduate School of Frontier Biosciences, Osaka University, Osaka, Japan. |
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Abstract: | Trivial trajectory parallelization of multicanonical molecular dynamics (TTP-McMD) explores the conformational space of a biological system with multiple short runs of McMD starting from various initial structures. This method simply connects (i.e., trivially parallelizes) the short trajectories and generates a long trajectory. First, we theoretically prove that the simple trajectory connection satisfies a detailed balance automatically. Thus, the resultant long trajectory is regarded as a single multicanonical trajectory. Second, we applied TTP-McMD to an alanine decapeptide with an all-atom model in explicit water to compute a free-energy landscape. The theory imposes two requirements on the multiple trajectories. We have demonstrated that TTP-McMD naturally satisfies the requirements. The TTP-McMD produces the free-energy landscape considerably faster than a single-run McMD does. We quantitatively showed that the accuracy of the computed landscape increases with increasing the number of multiple runs. Generally, the free-energy landscape of a large biological system is unknown a priori. The current method is suitable for conformational sampling of such a large system to reduce the waiting time to obtain a canonical ensemble statistically reliable. |
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Keywords: | generalized‐ensemble method free‐energy landscape density of states canonical ensemble explicit water all‐atom model principle component analysis |
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