Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions.

摘要: Simulation and data analysis have evolved into powerful methods for discovering understanding molecular modes of action designing new compounds to exploit these modes. The combination provides a strong impetus create tools techniques at the interfaces between physics, biology, science as pathway scientific insight accelerated discovery. In this context, we explore rational design novel antimicrobial peptides (short protein sequences exhibiting broad activity against multiple species bacteria). We show how datasets can be harvested reveal features which inform concepts. introduce visualization tools: graphical representation k-mer spectrum fundamental property encoded in peptide databases data-driven illustrate membrane binding permeation helical peptides.