Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

English | 5 Jun. 2017 | ISBN: 3319560859 | 468 Pages | PDF | 21.91 MB

This book introduces readers to MesoBioNano (MB


MBN Explorer is particularly suited to computing the system's energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer.

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