Multiscale modeling of macromolecular biosystems
نویسندگان
چکیده
In this article, we review the recent progress in multiresolution modeling of structure and dynamics of protein, RNA and their complexes. Many approaches using both physics-based and knowledge-based potentials have been developed at multiple granularities to model both protein and RNA. Coarse graining can be achieved not only in the length, but also in the time domain using discrete time and discrete state kinetic network models. Models with different resolutions can be combined either in a sequential or parallel fashion. Similarly, the modeling of assemblies is also often achieved using multiple granularities. The progress shows that a multiresolution approach has considerable potential to continue extending the length and time scales of macromolecular modeling.
منابع مشابه
Investigation of Vacancy Defects on the Young’s Modulus of Carbon Nanotube Reinforced Composites in Axial Direction via a Multiscale Modeling Approach
In this article, the influence of various vacancy defects on the Young’s modulus of carbon nanotube (CNT) - reinforcement polymer composite in the axial direction is investigated via a structural model in ANSYS software. Their high strength can be affected by the presence of defects in the nanotubes used as reinforcements in practical nanocomposites. Molecular structural mechanics (MSM)/finite ...
متن کاملMolecular systems biology of ErbB1 signaling: bridging the gap through multiscale modeling and high-performance computing.
The complexity in intracellular signaling mechanisms relevant for the conquest of many diseases resides at different levels of organization with scales ranging from the subatomic realm relevant to catalytic functions of enzymes to the mesoscopic realm relevant to the cooperative association of molecular assemblies and membrane processes. Consequently, the challenge of representing and quantifyi...
متن کاملAnnouncing the 2008 – 2009 Keystone Symposia
HIGHLIGHT Ravi Radhakrishnan et al. Molecular systems biology of ErbB1 signaling: bridging the gap through multiscale modeling and high-performance computing Molecular BioSystems January 2009 Epigenetics, Development, and Human Disease, Breckenridge, CO Angiogenesis and Lymphangiogenesis in Cancer, Big Sky, MT Mobilizing Cellular Immunity for Cancer Therapy, Snowbird, UT The Many Faces of Ubiqu...
متن کاملMultiscale modeling of coarse-grained macromolecular liquids.
A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is transferable. It is here applied to determine the structure of several polymeric systems, which have different parameter values, such as molecular length, mono...
متن کاملMultiscale Modeling of Metabolism and Macromolecular Synthesis in E. coli and Its Application to the Evolution of Codon Usage
Biological systems are inherently hierarchal and multiscale in time and space. A major challenge of systems biology is to describe biological systems as a computational model, which can be used to derive novel hypothesis and drive experiments leading to new knowledge. The constraint-based reconstruction and analysis approach has been successfully applied to metabolism and to the macromolecular ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Briefings in bioinformatics
دوره 13 4 شماره
صفحات -
تاریخ انتشار 2012