Abstract
Many biological phenomena of interest occur on a time scale that is too great to be studied by atomistic simulations. The use of coarse-graining methods to represent a system can alleviate this restriction by reducing the number of degrees of freedom thus extending the time and length scale in molecular modeling. Coarse-grained molecular dynamics (CGMD) technique was employed to simulate diffusion of water in the nanopores of lysozyme protein crystals. Good agreement was obtained between the atomistic and CG simulations in view of the stability of the protein crystal structure and water transport properties. Our simulations demonstrate that the CG method is a suitable technique for simulation the solvent diffusion process in the lysozyme protein crystal and also can be a good technique to predict the behavior of solvent and solutes in the biological systems at longer length and time scales.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
