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TYC Online Seminar: Simulating Soft Biomaterials

Debesh Mandal

Department of Materials

Monday 2 November 2020
Time: 12pm
Venue: online
Contact: Ms Hafiza Bibi

Abstract:

The development of new computational techniques and improved coarse-grained models has made it possible to provide reliable answers to previously inaccessible problems regarding biomaterials and biomimetic materials. In this presentation, three such problems shall be described. Firstly, the use of coarse-grained molecular dynamics simulations in gene delivery will be discussed, taking as a specific example an archetypal gene-delivery vector, cationic star polymers. The second example is a new simulation scheme that integrates molecular dynamics with inter-Particle Reaction Dynamics (iPRD) simulations to describe the enzymatic degradation rate of a hydrogel, another typical material used in drug delivery. Finally, the last part of the presentation will focus on the description of DNA self-assembly. Additionally, throughout the presentation, some modern techniques used for designing and deploying Python packages shall be mentioned, as these are particularly useful for people of any discipline working in Python. 


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