ABSTRACT A hybrid simulation model (macro-molecular dynamics and Monte Carlo method) is proposed to reproduce neurosecretion and exocytosis. A theory has been developed for vesicular dynamics based on quasi–static electric interactions and a simple transition–state model for the vesicular fusion. Under the non–equilibrium electric conditions in an electrolytic fluid, it is considered that the motion of each synaptic vesicle is influenced by electrostatic forces exerted by the membranes of the synaptic bouton, other vesicles, the intracellular and intravesicular fluids, and external elements to the neuron. In addition, friction between each vesicle and its surrounding intracellular fluid is included in the theory, resulting in a drift type movement. To validate the vesicle equations of motion, a molecular dynamics method has been implemented, where the synaptic pool was replaced by a straight angle parallelepiped, the vesicles were represented by spheres and the fusion between each vesicle and the presynaptic membrane was simulated by a Monte Carlo type probabilistic change of state. Density profiles showing clusters of preferential activity as well as fusion distributions similar to the Poisson distributions associated with miniature end–plate potentials were obtained in the simulations.

中文翻译：

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在突触尺度上描述神经分泌的静电和概率模拟模型

摘要 提出了一种混合模拟模型（宏观分子动力学和蒙特卡罗方法）来重现神经分泌和胞吐作用。基于准静态电相互作用和囊泡融合的简单过渡态模型，已经为囊泡动力学开发了一种理论。在电解液中的非平衡电条件下，每个突触小泡的运动被认为受到突触布顿的膜、其他小泡、细胞内和小泡内的液体以及外部元素施加的静电力的影响。神经元。此外，每个囊泡与其周围细胞内液之间的摩擦也包含在理论中，导致漂移型运动。为了验证囊泡运动方程，已经实施了一种分子动力学方法，在突触池被直角平行六面体取代的情况下，囊泡由球体表示，每个囊泡与突触前膜之间的融合由蒙特卡罗类型的状态概率变化模拟。在模拟中获得了显示优先活动簇以及类似于与微型终板电位相关的泊松分布的融合分布的密度分布。