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Dynamics, a Powerful Component of Current and Future in Silico Approaches for Protein Design and Engineering. | LitMetric

Dynamics, a Powerful Component of Current and Future in Silico Approaches for Protein Design and Engineering.

Int J Mol Sci

Laboratory of Biomolecular Interactions and Transport, Department of Gene Expression, Institute of Molecular Biology and Biotechnology, Faculty of Biology, Adam Mickiewicz University, Uniwersytetu Poznanskiego 6, 61-614 Poznan, Poland.

Published: April 2020

Computational prediction has become an indispensable aid in the processes of engineering and designing proteins for various biotechnological applications. With the tremendous progress in more powerful computer hardware and more efficient algorithms, some of in silico tools and methods have started to apply the more realistic description of proteins as their conformational ensembles, making protein dynamics an integral part of their prediction workflows. To help protein engineers to harness benefits of considering dynamics in their designs, we surveyed new tools developed for analyses of conformational ensembles in order to select engineering hotspots and design mutations. Next, we discussed the collective evolution towards more flexible protein design methods, including ensemble-based approaches, knowledge-assisted methods, and provable algorithms. Finally, we highlighted apparent challenges that current approaches are facing and provided our perspectives on their further development.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7215530PMC
http://dx.doi.org/10.3390/ijms21082713DOI Listing

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