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

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,...

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Veröffentlicht in:The Journal of chemical physics 2018-06, Vol.148 (24), p.241744-241744
Hauptverfasser: Cipcigan, Flaviu, Carrieri, Anna Paola, Pyzer-Knapp, Edward O., Krishna, Ritesh, Hsiao, Ya-Wen, Winn, Martyn, Ryadnov, Maxim G., Edge, Colin, Martyna, Glenn, Crain, Jason
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container_issue 24
container_start_page 241744
container_title The Journal of chemical physics
container_volume 148
creator Cipcigan, Flaviu
Carrieri, Anna Paola
Pyzer-Knapp, Edward O.
Krishna, Ritesh
Hsiao, Ya-Wen
Winn, Martyn
Ryadnov, Maxim G.
Edge, Colin
Martyna, Glenn
Crain, Jason
description 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 new design concepts. We introduce new analysis 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.
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subjects Antiinfectives and antibacterials
Coding
Data analysis
Graphical representations
Peptides
Physical sciences
Proteins
title Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions
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