경북대학교 화학과 세미나
광운대학교 화학과 장락우 교수
Title: What Can We Learn from Computer Simulations?
With the fast growth of the computational power, theoretical studies using computer simulations are being widely used in various fields of science. However, there is still a significant gap between what experimental scientists want and what computer simulation scientists can offer. In this talk, I will discuss the general features of the capabilities and the limitations of computer simulations using several examples, which are very different in terms of time and length scales. The first topic is the Monte Carlo simulation study of neurofilaments using coarse-grained molecular models, where three different neurofilament proteins (NF-L, NF-M, and NF-H) are represented by freely joined chain models with five different spherical residues. The second topic is related to the interactions between biological membranes and nanoparticles, where atomistic molecular dynamics simulation methods are applied. As a final topic, I will present some recent collaborations with experimentalists, which includes polydiacetylene temperature sensor, DNA in a nanochannel, signal enhancement in nanoporous electrodes, and polyelectrolyte diodes.