title: Multi-core CPU or GPU-accelerated Multiscale Modeling for Biomolecular Complexes.
abstract: Multi-scale modeling plays an important role in understanding the structure and biological functionalities of large biomolecular complexes. In this paper, we present an efficient computational framework to construct multi-scale models from atomic resolution data in the Protein Data Bank (PDB), which is accelerated by multi-core CPU and programmable Graphics Processing Units (GPU). A multi-level summation of Gaus-sian kernel functions is employed to generate implicit models for biomolecules. The coefficients in the summation are designed as functions of the structure indices, which specify the structures at a certain level and enable a local resolution control on the biomolecular surface. A method called neighboring search is adopted to locate the grid points close to the expected biomolecular surface, and reduce the number of grids to be analyzed. For a specific grid point, a KD-tree or bounding volume hierarchy is applied to search for the atoms contributing to its density computation, and faraway atoms are ignored due to the decay of Gaussian kernel functions. In addition to density map construction, three modes are also employed and compared during mesh generation and quality improvement to generate high quality tetrahedral meshes: CPU sequential, multi-core CPU parallel and GPU parallel. We have applied our algorithm to several large proteins and obtained good results.
authors.affiliation: Department of Mechanical Engineering, Carnegie Mellon University.
authors.forename: Tao
authors.initials: T
authors.lastname: Liao
authors.affiliation: Department of Mechanical Engineering, Carnegie Mellon University.
authors.forename: Yongjie
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Departments of Chemistry and Pharmacology, University of California, San Diego.
authors.forename: Peter M
authors.initials: PM
authors.lastname: Kekenes-Huskey
authors.affiliation: Departments of Chemistry and Pharmacology, University of California, San Diego.
authors.forename: Yuhui
authors.initials: Y
authors.lastname: Cheng
authors.affiliation: Department of Bioengineering, University of California, San Diego.
authors.forename: Anushka
authors.initials: A
authors.lastname: Michailova
authors.affiliation: Department of Bioengineering, University of California, San Diego.
authors.forename: Andrew D
authors.initials: AD
authors.lastname: McCulloch
authors.affiliation: Departments of Mathematics and Physics, University of California, San Diego.
authors.forename: Michael
authors.initials: M
authors.lastname: Holst
authors.affiliation: Departments of Chemistry and Pharmacology, University of California, San Diego.
authors.forename: J Andrew
authors.initials: JA
authors.lastname: McCammon
keywords: GPU; biomolecular complex * mesh generation; efficient computation; multi-core CPU; multi-scale modeling