Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 24, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.5027261
Keywords
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Funding
- STFC Hartree Centre's Innovation Return on Research programme - Department for Business, Energy & Industrial Strategy
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Simulation and data analysis have evolved into powerful methods for discovering and understanding molecular modes of action and designing new compounds to exploit these modes. The combination provides a strong impetus to create and exploit new tools and techniques at the interfaces between physics, biology, and data science as a pathway to new scientific insight and accelerated discovery. In this context, we explore the rational design of novel antimicrobial peptides (short protein sequences exhibiting broad activity against multiple species of bacteria). We show how datasets can be harvested to reveal features which inform newdesign concepts. We introduce newanalysis and visualization tools: a graphical representation of the k-mer spectrum as a fundamental property encoded in antimicrobial peptide databases and a data-driven representation to illustrate membrane binding and permeation of helical peptides. Published by AIP Publishing.
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