Electronic Resource
Multi-Resolution Analysis of Large Molecular Structures and Interactions
| العنوان: | Multi-Resolution Analysis of Large Molecular Structures and Interactions |
|---|---|
| المؤلفون: | Lydia Tapia, Bruna Jacobson, Shuang Luan, Darko Stefanovic, Manavi, Kasra |
| بيانات النشر: | 2018-11-15T08:00:00Z |
| نوع الوثيقة: | Electronic Resource |
| مستخلص: | Simulation of large molecular structures and their interactions has become a major component of modern biomolecular research. Methods to simulate these type of molecules span a wide array of resolutions, from all atom molecular dynamics to model interaction energetics to systems of linear equations to evaluate population kinetics. In recent years, there has been an acceleration of molecular structural information production, primarily from x-ray crystallography and electron microscopy. This data has provided modelers the ability to produce better representations of these molecular structures. The purpose of this research is to take advantage of this information to develop multi-resolution models for the analysis of large molecule motions and interactions. Our methodology focuses on the use of structural models of a given biological system and simulating the molecules using different conditions (number or ratio of molecules being simulated) and constraints (rigid or semi-flexible models). We combine computational geometry and statistical techniques to perform efficient structural modeling and simulation. Our goal is to utilize our methods to analyze the effect of geometry on molecule interactions, e.g., shape of packed structures or influences of steric hindrance caused by interacting molecules. We focus our work on larger molecular systems, both in size of the molecular structures and number of interacting molecules. The focus of our evaluation is the human allergic immune response. The immune response is triggered by cell surface molecular aggregation of antibodies via an antigen. With our analysis we gain insight into how different allergen geometries affect the size and shape of aggregate structures that form on the cell surface. We perform a multi-resolution analysis of our structures and model the problem in two ways, a lower resolution rigid body representation which can model the aggregation process, and a higher resolution flexible model which can be used |
| الموضوعات: | Coarse Grained Modeling |
| مصطلحات الفهرس: | Coarse Grained Modeling, Computational Biology, Structural Biology, Cryo EM, Artificial Intelligence and Robotics, Bioinformatics, Numerical Analysis and Scientific Computing |
| الاتاحة: | Open access content. Open access content |
| ملاحظة: | English |
| Other Numbers: | IQU oai:digitalrepository.unm.edu:cs_etds-1095 https://digitalrepository.unm.edu/cs_etds/94 https://digitalrepository.unm.edu/context/cs_etds/article/1095/viewcontent/kmanaviThesis.pdf 1111662695 |
| المصدر المساهم: | UNIV OF NEW MEXICO From OAIster®, provided by the OCLC Cooperative. |
| رقم الانضمام: | edsoai.on1111662695 |
| قاعدة البيانات: | OAIster |
| الوصف غير متاح. |