Theoretical Considerations and Computational Tools
作者： Marco Fioroni , Tamara Dworeck , Francisco Rodríguez-Ropero
DOI: 10.1007/978-94-007-7429-2_4
关键词: Molecular dynamics 、 Context (language use) 、 Computer science 、 Atom (programming language) 、 Complex system 、 Face (geometry) 、 Functional features 、 Prediction methods 、 Structure (mathematical logic) 、 Biological system
摘要: This chapter will describe a multi-level approach to the problem of simulating complex system as membrane protein in its natural environment or an artificial constituted by polymer membrane. Due impracticality fold β-barrel “in-silico” due long refolding time (from seconds hours), shortcuts must be taken and evaluated obtain reasonable results. The show benefits limitations different levels resolution for biomolecular modeling. More concretely review on use Quantum Mechanics, all atom Molecular Dynamics simulations Coarse Grained face structural, dynamical functional features typical based systems given. Structure prediction tools introduced context structure underlining problems applying methods proteins.
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