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• W2799654567 abstract "Carbon nanotubes (CNTs) have recently received considerable attention because of their possible applications in various branches of nanotechnology. For their cogent application, knowledge of their interactions with biological macromolecules, especially proteins, is essential and computer simulations are very useful for such studies. Classical all-atom force fields limit simulation time scale and size of the systems significantly. Therefore, in this work, we implemented CNTs into the coarse-grained UNited RESidue (UNRES) force field. A CNT is represented as a rigid infinite-length cylinder which interacts with a protein through the Kihara potential. Energy conservation in microcanonical coarse-grained molecular dynamics simulations and temperature conservation in canonical simulations with UNRES containing the CNT component have been verified. Subsequently, studies of three proteins, bovine serum albumin (BSA), soybean peroxidase (SBP), and α-chymotrypsin (CT), with and without CNTs, were performed to examine the influence of CNTs on the structure and dynamics of these proteins. It was found that nanotubes bind to these proteins and influence their structure. Our results show that the UNRES force field can be used for further studies of CNT-protein systems with 3-4 order of magnitude larger timescale than using regular all-atom force fields. Graphical abstract Bovine serum albumin (BSA), soybean peroxidase (SBP), and α-chymotrypsin (CT), with and without CNTsᅟ." @default.
• W2799654567 created "2018-05-17" @default.
• W2799654567 creator A5010255115 @default.
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• W2799654567 date "2018-04-26" @default.
• W2799654567 modified "2023-10-14" @default.
• W2799654567 title "Extension of coarse-grained UNRES force field to treat carbon nanotubes" @default.
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• W2799654567 doi "https://doi.org/10.1007/s00894-018-3656-1" @default.
• W2799654567 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5920012" @default.
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• W2799654567 hasPublicationYear "2018" @default.
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