Harvesting free energy landscapes in biological systems

Wragg, Darren, Casini, Angela ORCID: https://orcid.org/0000-0003-1599-9542 and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2020. Harvesting free energy landscapes in biological systems. Presented at: International Conference on Bio and Nanomaterials, MSC Cruise, Mediterranean Sea, Italy, 28 Sept - 3 Oct 2019. Published in: Piotto, Stefano, Concilio, Simona, Sessa, Lucia and Rossi, Federico eds. Advances in Bionanomaterials II. Lecture Notes in Bioengineering Springer, pp. 64-77. 10.1007/978-3-030-47705-9_7

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Abstract

A sophisticated mechanistic investigation of biological processes is the starting point for the calculation of accurate free energy figures, which enable comparison with experimental results. Applied to drug discovery, the use of molecular methods can guide the formulation and optimisation of novel drugs, specifically targeting molecular processes as they are learned from simulations. This is illustrated here based on two examples, the study of secondary DNA structures (G4s) as target for small gold-based molecules, and the investigation of the mechanisms of glycerol permeation via the membrane channel aquaglyceroporin-3 (AQP3). Both approaches leverage the enhanced sampling efficiency of accelerated molecular dynamics.

Item Type:	Conference or Workshop Item (Paper)
Date Type:	Published Online
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Centre for Trials Research (CNTRR)
Publisher:	Springer
ISBN:	9783030477042
Last Modified:	05 Aug 2024 14:11
URI:	https://orca.cardiff.ac.uk/id/eprint/132761

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