Abstract
High performance computations were performed for comparison of size and other properties of big heavily charged biocompatible molecules of complex topology in water. Lysine dendrimer and short dendritic brush of the same molecular weight were studied by molecular dynamics simulation method and GROMACS software package. The size and structural properties of these two systems were compared. It was shown that dendritic brush has smaller size and more dense core than the dendrimer. Radial density profile for both molecules is not monotonous and has minimum near core of molecules. This minimum is wider and deeper for dendrimer than for dendritic brush. Thus dendrimer has larger region of low density than dendritic brush and is more suitable for use for encapsulation and delivery of hydrophobic drugs.
Highlights
High performance computing are widely used for molecular simulation of complex biological and biocompatible molecules
Lysine dendrimers were studied in several papers both by computer simulation using molecular dynamics method [6, 7, 10, 13, 15] and theoretically using numerical SCF approach [14]
We studied dendrimer and dendritic brush of the same molecular weight but with different core structure
Summary
High performance computing are widely used for molecular simulation of complex biological and biocompatible molecules. Lysine dendrimers were studied in several papers both by computer simulation using molecular dynamics method [6, 7, 10, 13, 15] and theoretically using numerical SCF approach [14]. At the same time there is almost no papers on theory and simulation of lysine dendritic brushes and comparison of properties of these molecules with properties of lysine dendrimers. The goal of the present paper is to compare the size and internal structure of these two types of molecules
Sign-in/Register to view highlights & summary 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.
