Moal, Iain


I undertook my undergraduate studies at the University of Nottingham, graduating with first class honours in Chemistry with Computational Chemistry. My doctoral research was undertaken in the Biomolecular Modelling Laboratory at the Cancer Research UK London Research Institute, on the topic of protein-protein docking, binding affinity prediction and kinetic rate constant prediction. I joined the Protein Interaction and Docking group in September 2011.

Research Interests

I take interest in a wide variety of topics relating to protein-protein interactions, especially binding mechanism, affinity, kinetics and evolutionary dynamics. I have previously worked on flexible protein-protein docking, protein binding affinity prediction and kinetic rate constant prediction. I am currently focussing on the use of machine learning techniques capable of integrating calculated geometrical and energetic properties for the accurate and computationally efficient determination of binding free energy changes upon mutation.


Bush M, Ghosh T, Sawicka M, Moal IH, Bates PA, Dixon R and Zhang X.
The structural basis for enhancer-dependent assembly and activation of the AAA transcriptional activator NorR
Molecular Microbiology 2014, accepted. [link] [pubmed]

Moal IH and Fernández-Recio J.
Comment on ’Protein-protein binding affinity prediction from amino acid sequence’
Bioinformatics 2014, accepted. [link]

Moal IH, Jiménez-García B and Fernández-Recio J.
CCharPPI web server: Computational Characterisation of Protein-Protein Interactions from structure
Bioinformatics 2014, in press. [link] [pubmed] [server]

Valdes JJ and Moal IH*
Prediction of Kunitz ion channel effectors and protease inhibitors from the Ixodes ricinus sialome
Ticks and Tick-Borne Diseases 2014, 5(6):947-50. [link] [pubmed]

Lensink MF, Moal IH and 54 other authors
Blind Prediction of Interfacial Water Positions in CAPRI
Proteins 2014 82(4):620-632. [link] [pubmed]

Moal IH, Torchala M, Bates PA and Fernández-Recio J
The scoring of poses in protein-protein docking: current capabilities and future directions
BMC Bioinformatics 2013, 14:286. [link] [pubmed]

Pallara C, Jiménez-García B, Perez-Cano L, Romero M, Solernou A, Grosdidier S, Pons C, Moal IH, and Fernandez-Recio J
Expanding the frontiers of protein-protein modelling: from docking and scoring to binding affinity predictions and other challenges
Proteins 2013 81(12):2192-2200. [link] [pubmed]

Agius R, Torchala M, Moal IH, Fernández-Recio J and Bates PA
Characterizing Changes in the Rate of Protein-Protein Dissociation upon Interface Mutation using Hotspot Energy and Organization
PLoS Comput. Biol. 2013 9(9): e1003216. [link] [pubmed]

Moal IH, Moretti R, Baker D and Fernández-Recio J
Scoring functions for protein-protein interactions
Curr. Opin. Struct. Biol. 2013 23(6):862-867. [link] [pubmed]

Torchala M*, Moal IH*, Chaleil RAG, Agius R and Bates PA
A Markov chain model description of binding funnels to enhance the ranking of docked solution
Proteins 2013 81(12):2143-2149. [link] [pubmed]

Moal IH and Fernández-Recio J
Intermolecular contact potentials for protein-protein interactions extracted from binding free energy changes upon mutation
J. Chem. Theory Comput. 2013 9(8):3715.3727. [link]

Moretti R and 69 other authors including Moal IH.
Community-wide Evaluation of Methods for Predicting the Effects of Mutations of Protein-Protein Interactions
Proteins 2013 81(11):1980-1987. [link] [pubmed]

Torchala M*, Moal IH*, Chaleil RAG, Fernández-Recio J and Bates PA
SwarmDock: a server for flexible protein-protein docking
Bioinformatics 2013 29(6):807-809. [link] [pubmed] [server]

Moal IH and Fernández-Recio J
SKEMPI: A Structural Kinetic and Energetic database of Mutant Protein Interactions and its use in empirical models
Bioinformatics 2012 28(20):2600-2607. [link] [pubmed] [database]

Moal IH and Bates PA
Kinetic Rate Constant Prediction Supports the Conformational Selection Mechanism of Protein Binding
PLoS Comput. Biol. 2012 8(1): e1002351. [link] [pubmed]

Fleishman S and 95 other authors including Moal IH
Community-wide assessment of protein-interface modeling suggests improvements to design methodology
J. Mol. Biol. 2011 414(2):289-302. [link] [pubmed]

Moal IH*, Agius R* and Bates PA
Protein-protein binding affinity prediction on a diverse set of structures
Bioinformatics 2011 27(21):3002-9. [link] [pubmed]

Kastritis PL*, Moal IH*, Hwang H, Weng Z, Bates PA, Bonvin AMMJ and Janin J
A structure-based benchmark for protein-protein binding affinity
Prot. Sci. 2011 20(3):482-91. [link] [pubmed] [database]

Moal IH and Bates PA
SwarmDock and the Use of Normal Modes in Protein-Protein Docking
Int. J. Mol. Sci. 2010 11(10):3623-48. [link] [pubmed]

Li X*, Moal IH* and Bates PA
Detection and refinement of encounter complexes for protein-protein docking: taking account of macromolecular crowding
Proteins. 2010 78(15):3189-96. [link] [pubmed]

Melville JL, Moal IH, Baker-Glenn C, Shaw PE, Pattenden G, Hirst JD.
The structural determinants of macrolide-actin binding: in silico insights
Biophys J. 2007 92(11):3862-7. [link] [pubmed]

Vincent E, Saxton J, Baker-Glenn C, Moal I, Hirst JD, Pattenden G, Shaw PE
Effects of ulapualide A and synthetic macrolide analogues on actin dynamics and gene regulation
Cell Mol Life Sci. 2007 64(4):487-97. [link] [pubmed]

*Contributed equally

My doctoral thesis, entitled 'Predicting and Characterising Protein-Protein Complexes', can be downloaded here.