Simulation Solutions for the Challenges in Nanomedicine

W. Wenzel
Karlsruhe Institute of Technology, DE

Keywords: protein modelling, in-silico-screening, nanoparticle toxicity

Summary:

Driven by ever more powerful computational resources, simulation methods have become increasingly important to compliment experimental investigations in many scientific disciplines, including nanomedicine. In this talk I will review simulation methods to conquer this “time-scale gap”, which have allowed significant progress towards understanding and rational design of biological function. Specifically I will report recent developments in drug discovery, including in-silico discovery of nanomolar compounds for blood coagulation; protein modeling and structure prediction, such as investigations of nanoparticle membrane permeability and Herg channel activity.