Molecular simulation of protein–polymer conjugates

Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Ping Lin, Coray M ColinaCovalently bonded proteins and synthetic polymers allow for the design of materials of interest for practical biological and non-biological applications. Chemical functionality, specificity, selectivity, and stimuli response can be engineered through a fundamental understanding of protein–polymer interactions. An overview of the significant role that computer simulations, at the atomistic and mesoscale levels, have played in our understanding of protein–polymer conjugates is provided in this review. Challenges for further development of molecular simulation techniques are discussed, as well as the need for a close interrelation with systematic experimental studies.Graphical abstract
Source: Current Opinion in Chemical Engineering - Category: Chemistry Source Type: research