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- W2024603014 abstract "Numerical simulations of bio-polymeric systems are most often limited by their inherent size and complexity. As such, models with varying degree of fidelity, ranging from fully atomistic to continuum scale, are employed by researchers to study these systems. In reality, such complex molecular systems exhibits important physical phenomenon at multiple spatial and temporal scales. Moreover, characteristics of different sub-domains within a system are prone to change with time. In such systems, it is highly desirable that the hierarchy of reduced order (multiple scale) models be produced which can adaptively track and predict the behavior of the system while maintaining both accuracy and speed. Therefore, it is imperative that computationally intelligent and efficient numerical schemes are developed which can adaptively put effort where required.The divide and conquer (DCA) based family of multi-body dynamics algorithms has the potential to circumvent many problems associated with the simulations of complex molecular systems. This is achieved through modeling molecular systems as reduced order multi-rigid or multi-flexible body systems. Such approaches have shown to significantly lessen the model complexity while accurately capturing the overall conformational motion and important system behavior. Furthermore, the DCA based algorithms allow the transitions between different resolution models through removing or adding degrees of freedom (dofs), on-the-fly, during simulation with an overall low computational cost [O(log(n))]. This work examines the challenges involved with the adaptive reduction in the model resolution within the DCA framework. The energy, momentum and temperature issues associated with removing single dof at a time are compared with instantaneous locking of multiple dofs. Numerical examples are presented that include both multi-rigid and multi-flexible body models and the results are compared for physically meaningful state of the system from both sequential and instantaneous transitions." @default.
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- W2024603014 date "2013-01-01" @default.
- W2024603014 modified "2023-10-08" @default.
- W2024603014 title "Strategies for Model Reduction in DCA-Based Multibody Modeling of Biopolymers" @default.
- W2024603014 doi "https://doi.org/10.1016/j.bpj.2012.11.234" @default.
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