A Benchmarking Study of Peptide–Biomineral Interactions
| Autor: | Michael S. Pacella, Jeffrey J. Gray |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
0301 basic medicine
Work (thermodynamics) Computer science Computation Experimental data General Chemistry Benchmarking 010402 general chemistry Condensed Matter Physics 01 natural sciences 0104 chemical sciences Set (abstract data type) 03 medical and health sciences 030104 developmental biology Inorganic crystals Benchmark (computing) General Materials Science Biological system |
| Zdroj: | Crystal Growth & Design. 18:607-616 |
| ISSN: | 1528-7505 1528-7483 |
| DOI: | 10.1021/acs.cgd.7b00109 |
| Popis: | A long-standing goal in the field of biomineralization has been to achieve a molecular-level mechanistic understanding of how proteins participate in the nucleation and growth of inorganic crystals (both in vitro and in vivo). Computational methods offer an approach to explore these interactions and propose mechanisms at the atomic scale; however, to have confidence in the predictions of a computational method, the method must first be validated against a benchmark experimental data set of protein–mineral interactions. Relatively little work has been done to test the ability of computation to reproduce experimental results on mineral systems with biologically relevant additives present. The goal of this work is to develop a standard and varied benchmark to test whether a computational method is able to match experimental results at the length and time scales of biomineral–peptide interactions. We compare the results of the RosettaSurface algorithm to an experimental benchmark of kinetic and thermodynamic ... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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