Will it gel? Successful computational prediction of peptide gelators using physicochemical properties and molecular fingerprints

Gupta, J. K., Adams, D. J. and Berry, N. G. (2016) Will it gel? Successful computational prediction of peptide gelators using physicochemical properties and molecular fingerprints. Chemical Science, 7(7), pp. 4713-4719. (doi: 10.1039/C6SC00722H)

Abstract

The self-assembly of low molecular weight gelators to form gels has enormous potential for cell culturing, optoelectronics, sensing, and for the preparation of structured materials. There is an enormous “chemical space” of gelators. Even within one class, functionalised dipeptides, there are many structures based on both natural and unnatural amino acids that can be proposed and there is a need for methods that can successfully predict the gelation propensity of such molecules. We have successfully developed computational models, based on experimental data, which are robust and are able to identify in silico dipeptide structures that can form gels. A virtual computational screen of 2025 dipeptide candidates identified 9 dipeptides that were synthesised and tested. Every one of the 9 dipeptides synthesised and tested were correctly predicted for their gelation properties. This approach and set of tools enables the “dipeptide space” to be searched effectively and efficiently in order to deliver novel gelator molecules.

• Item Type: Articles
• Additional Information: DA thanks the EPSRC for a fellowship (EP/L021978/1). JKG thanks the EPSRC for a vacation bursary
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Adams, Dave
• Authors: Gupta, J. K., Adams, D. J., and Berry, N. G.
• College/School: College of Science and Engineering > School of Chemistry
• Journal Name: Chemical Science
• Publisher: Royal Society of Chemistry
• ISSN: 2041-6520
• ISSN (Online): 2041-6539
• Published Online: 13 April 2016
• Copyright Holders: Copyright is © 2016 The Royal Society of Chemistry
• First Published: First published in Chemical Science 7(7): 4713-4719
• Publisher Policy: Reproduced under a Creative Commons license