Protein-surface interactions at the nanoscale: Atomistic simulations with implicit solvent models
| Autor: | Delfi Bastos-González, David C. Malaspina, Leonor Pérez-Fuentes, Jordi Faraudo, Carlos Drummond |
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| Přispěvatelé: | Institut de Ciència de Materials de Barcelona (ICMAB), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), Biocolloid and Fluid Physics Group, University of Granada [Granada], Centre de Recherche Paul Pascal (CRPP), Université de Bordeaux (UB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Spanish Government grants MAT2015-64442-R, FIS2016-80087-C2-1-P and SEV-2015-0496 and from the Junta de Andalucia Grant CTS-6270. D.C.M. is supported by the European Union’s Horizon 2020 Research and Innovation Programme under Marie Sklodowska-Curie grant agreement No 6655919. We thank CESGA Supercomputing Center for technical support and for the use of supercomputing resources |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
[PHYS]Physics [physics]
Materials science Polymers and Plastics Implicit solvent models Protein corona Protein Corona 02 engineering and technology Surfaces and Interfaces 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Protein surface interaction 0104 chemical sciences Solvent Molecular dynamics Colloid and Surface Chemistry Solvent models Chemical physics Protein folding Physical and Theoretical Chemistry 0210 nano-technology Surface protein Nanoscopic scale Protein adsorption |
| Zdroj: | Current Opinion in Colloid & Interface Science Current Opinion in Colloid & Interface Science, Elsevier, 2019, 41, pp.40-49. ⟨10.1016/j.cocis.2018.11.005⟩ |
| ISSN: | 1359-0294 1879-0399 |
| DOI: | 10.1016/j.cocis.2018.11.005⟩ |
| Popis: | International audience; A full molecular-level understanding of protein adsorption in important situations such as the formation of protein films at solid/liquid interfaces or the formation of a protein corona over inorganic nanoparticles is still lacking. All-atomic implicit solvent molecular dynamics (MD) simulations, which are successfully employed in many related protein studies (such as protein folding for example) are emerging also as a useful tool to investigate proteins at surfaces. Implicit solvent simulations replace the detailed description of the solvent by a continuum media and effective atom–atom interactions retaining the atomistic detail in the description of the system of interest. This allows the simulation of larger systems and longer time scalesas compared with full MD simulations including explicit solvent. In this brief review, we present an overview of the current state of the application of this technique to the study of problems such as the interaction of proteins with solid surfaces and the structure of protein corona over inorganic nanoparticles. Limitations of the approach and future perspectives are also outlined. |
| Databáze: | OpenAIRE |
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