Predicting drug-target binding kinetics through multiscale simulations

Mulholland, Adrian J (Principal Investigator)

Status	Finished
Effective start/end date	1/05/15 → 30/04/19
Links	http://gtr.rcuk.ac.uk/projects?ref=EP/M015378/1

Structured keywords

BCS and TECS CDTs
BrisSynBio
Bristol BioDesign Institute

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Project entry on Gateway to Research

9 Article (Academic Journal)

Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands
O'Hagan, M. P., Haldar, S., Morales, J. C., Mulholland, A. J. & Galan, M. C., 26 Nov 2020, In: Chemical Science. 12, 4, p. 1415-1426 12 p., 1415-1426.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
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14 Citations (Scopus)

60 Downloads (Pure)
Visible-light photoswitching of ligand binding mode suggests G-quadruplex DNA as a target for photopharmacology
O'Hagan, M. P., Ramos-Soriano, J., Haldar, S., Sheikh, S., Morales, J. C., Mulholland, A. J. & Galan, M. C., 8 May 2020, In: Chemical Communications. 56, 38, p. 5186-5189 4 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
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29 Citations (Scopus)

159 Downloads (Pure)
A Photoresponsive Stiff-Stilbene Ligand Fuels the Reversible Unfolding of G-Quadruplex DNA
O'Hagan, M., Haldar, S., Duchi, M., Oliver, T. A. A., Mulholland, A., Morales, J. C. & Galan, C., 22 Mar 2019, In: Angewandte Chemie - International Edition. 58, 13, p. 4334-4338 5 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
File
51 Citations (Scopus)

122 Downloads (Pure)