Group

Post-doctoral associates

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João Morado

Degree: PhD. Theory and Modelling in Chemical Sciences
Keywords: Free energy calculations, machine learning, Biomolecular simulation software

PhD students

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Finlay Clark

Degree: MChem. Chemistry, University of Edinburgh, 2021
Keywords: Free energy calculations
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Roy (Haolin) Du

Degree: MRes Chemical Biology and Bio-entrepreneurship, Imperial College, 2021
Keywords: Free energy calculations
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Anna Herz

Degree: MChem. Medicinal and Biological Chemistry, University of Edinburgh, 2021
Keywords: Free energy calculations
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Audrius Kalpokas

Degree: MSc. Medicinal Chemistry, Cardiff University, 2021
Keywords: Free energy calculations
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Evangelia Notari

Degree: MSc. Biotechnology, University of Edingurgh, 2020
Keywords: Peptide design
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Benedict Tan

Degree: MChemPhys Chemical Physics, University of Edinburgh, 2024
Keywords: Free energy calculations
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Chenfeng Zhang

Degree: MSc. Medicinal and Biological Chemistry, University of Edinburgh, 2022
Keywords: Protein allostery

Project students

Visitors

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Fred Powell

Degree: MChem. Heriot-Watt, 2022
Keywords: Protein allostery

Alumni

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Jamie van de Grampel

Years/Role: (UG 2023-2024)
Degree: BSc. Chemistry, University of Edinburgh, 2024
Keywords: Ligand binding
Next position: MS Drug Discovery, VU Amsterdam
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Federica Agosta

Years/Role: (Visitor 2024)
Degree: Master's degree Pharmaceutical Chemistry and Technology, Università degli studi di Parma
Keywords: Free energy calculations
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Sriram Aravamudhan

Years/Role: (PGT 2011)
Degree: MSc. Drug Discovery and Translational Biology, University of Edinburgh, 2011
Keywords: Free energy calculations
Next position: PhD student, Max Planck Institute for Heart and Lung Research
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Sofia Bariami

Years/Role: (PhD 2017-2021)
Degree: MSc in Applied Mathematical Sciences, National Technical University of Athens, 2017
Keywords: Free energy calculations, forcefield
Next position: Industrial postdoc, Cresset
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Marie Bluntzer

Years/Role: (PhD 2017-2022)
Degree: MSc Chemistry & Chemical Engineering - Ecole Nationale Superieure de Chimie de Lille, 2014
Keywords: Peptide design
Next position: Scientist, Instadeep, London
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Stefano Bosisio

Years/Role: (PhD 2014-2018)
Degree: MSc. Biomedical Engineering, Polytechnic of Milan, 2014
Keywords: Free energy calculations
Next position: Data modeller at Sainsburys bank, Edinburgh
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Richard Bownes

Years/Role: (UG 2014-2015)
Degree: MChem. Medicinal and Biological Chemistry, University of Edinburgh ,2015
Keywords: Ligand binding, Polarisation
Next position: PhD student, Institute of Genetics and Molecular Medicine, University of Edinburgh
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Gaetano Calabro

Years/Role: (PhD 2011-2015)
Degree: MSc. High Performance Computing, University of Edinburgh ,2011
Keywords: Free energy calculations
Next position: Postdoc with David Mobley, University of California Irvine
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Dr. Juan Bueren Calabuig

Years/Role: (PDRA 2013-2014)
Degree: PhD. Pharmacology, Universidad de Alcalá Madrid, 2011
Keywords: Ligand binding, Protein dynamics
Next position: Postdoc with Andrei Pisliakov, University of Dundee
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Rucha Chiddarwar

Years/Role: (PGT 2011)
Degree: MSc. Drug Discovery and Translational Biology, University of Edinburgh, 2011
Keywords: De-novo design
Next position: PhD student, University of Cambridge
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Joan Clark-Nicolas

Degree: MSc. In silico Drug Design, University Paris Diderot VII & University of Strasbourg, 2015
Keywords: Protein dynamics and druggability
Next position: IT, Scotch Whisky Research Institute
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Remi Cuchillo

Years/Role: (PhD 2011-2015)
Degree: MSc. Bioinformatics, University of Paris Diderot , 2011
Keywords: Cryptic pockets
Next position: Postdoc with Phil Biggin, University of Oxford
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Dr. Alessio De Simone

Years/Role: (PDRA 2015 - 2018)
Degree: PhD. Drug Discovery, Italian Institute of Technology, Genoa, 2015
Keywords: Cyclophilins inhibition, Organic synthesis
Next position: Research scientist at Sygnature Discovery, Nottingham
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Stephen Farr

Years/Role: (RSE 2022-2023)
Degree: PhD. Physics, University of Cambridge, 2021
Keywords: Biomolecular simulation software
Next position: Research Software Engineer, Acellera
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Juliette Fenogli

Years/Role: (UG 2020-2020)
Degree: Master Chimie, ENS Paris, 2021 (expected)
Keywords: Free energy calculations
Next position: preparation agrégation, France
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Charis Georgiou

Years/Role: (PhD 2012-2016, PDRA 2016-2018)
Degree: PhD. Structural Biology, University of Edinburgh, 2017
Keywords: Free energy calculations, Crystallography, Cyclophilins inhibition, SPR
Next position: Postdoc with Ruth Brenk, University of Bergen
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George Gerogiokas

Years/Role: (PhD 2011-2015)
Degree: BSc. Biochemistry, King's College London,2011
Keywords: Hydration thermodynamics
Next position: Postdoc with Elsa Sánchez-García, Max-Planck-Institut für Kohlenforschung Mulheim
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Arun Gupta

Years/Role: (PDRA 2016-2018)
Degree: PhD. Chemistry, National Tsing Hua University, Taiwan, 2013
Keywords: Cyclophilins inhibition, ITC, NMR, Protein biochemistry
Next position: postdoc with Dr Józef Lewandowski , University of Warwick
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Lester Hedges

Years/Role: (RSE 2017-2021)
Degree: PhD. Physics, University of Nottingham, 2007
Keywords: Biomolecular simulation software
Next position: RSE, University of Bristol
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Alexis Hennessy

Years/Role: (UG 2015-2016)
Degree: MChem. Medicinal and Biological Chemistry, University of Edinburgh , 2016
Keywords: Docking and scoring
Next position: PhD student with Dominic Campopiano, University of Edinburgh
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Charlotte Higgins

Years/Role: (UG 2020-2021)
Degree: MChem. Chemistry, University of Edinburgh, 2021
Keywords: Free energy calculations
Next position: Management Consultant analyst
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Pepy Iliev

Years/Role: (UG 2018-2019)
Degree: MChem. Medicinal and Biological Chemistry, University of Edinburgh, 2019
Keywords: Free energy calculations
Next position: PhD student, University of British Columbia
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Harris Ioannidis

Degree: MSc. Synthetic Pharmaceutical Chemistry, National and Kapodistrian University of Athens, 2014
Keywords: Cyclophilins inhibition, ITC, Molecular modelling, NMR, Protein biochemistry
Next position: Chemoinformatician, EBI, Cambridge
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Jordi Juárez Jiménez

Years/Role: (PDRA 2015-2020)
Degree: PhD. Biomedicine, University of Barcelona, 2014
Keywords: Cyclophilins inhibition, Docking and scoring, Protein dynamics
Next position: Almirall, Barcelona
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Clara Kelly

Years/Role: (UG 2016-2017)
Degree: MChem. Medicinal and Biological Chemistry, University of Edinburgh , 2017
Keywords: Docking and scoring
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Maria-Eleni Kouridaki

Years/Role: (PhD 2018-2023)
Degree: MChem. Medicinal and Biological Chemistry, University of Edinburgh, 2018
Keywords: Cyclophilins inhibition, ITC, Organic synthesis
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Maximilian Kuhn

Years/Role: (PDRA 2018-2019)
Degree: PhD. Computational Medicinal Chemistry, University of Würzburg, 2018
Keywords: Free energy calculations
Next position: Molecular Simulation Software Scientist at Cresset
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Kanhaya Lal

Years/Role: (MRes 2016-2017)
Degree: M. S. Pharmacoinformatics, NIPER Hajipur, 2014
Keywords: Cyclophilins inhibition, Protein dynamics
Next position: PhD student, University of Milan
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Abbie Lear

Years/Role: (UG 2021-2022)
Degree: MChem. Chemistry, University of Edinburgh, 2022
Keywords: machine learning
Next position: PhD student, University of Bristol
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Adele Lipaviciute

Years/Role: (PhD 2020-2024)
Degree: MChem. Medicinal and Biological Chemistry, University of Edinburgh, 2020
Keywords: Protein allostery
Next position: Senior Scientist, Sygnature Discovery
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Salomé Llabrés

Years/Role: (PDRA 2018)
Degree: PhD. Biotechnology, University of Barcelona, 2015
Keywords: MDM2 dynamics and inhibition
Next position: Application developer, EPCC
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Iva Lukac

Years/Role: (PGT 2012)
Degree: MSc. Drug Discovery and Translational Biology, University of Edinburgh, 2012
Keywords: Cryptic pockets
Next position: PhD student, Liverpool John Moores University
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Shalash Mahmoud

Years/Role: (PGT 2022)
Degree: MSc Medicinal and Biological Chemistry, University of Edinburgh, 2022 (Expected)
Keywords: Free energy calculations
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Cesar Mendoza Martinez

Years/Role: (PDRA 2016-2018)
Degree: PhD. Chemistry Sciences, Universidad Nacional Autonoma de Mexico, 2015
Keywords: ITC, MDM2 dynamics and inhibition, Molecular modelling, NMR, Protein biochemistry
Next position: Consultant - Tecsiquim
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Antonia Mey

Years/Role: (PDRA 2015-2019)
Degree: PhD. Physics, University of Nottingham, 2013
Keywords: Free energy calculations, Molecular simulation workflows
Next position: Cristina Miller fellow - School of Chemistry, UoE
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Anna Muszkiewicz

Years/Role: (UG 2011-2012)
Degree: MSc.(Hons) Chemical Physics, University of Edinburgh, 2012
Keywords: Protein allostery
Next position: DPhil student, University of Oxford
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Michail Papadourakis

Years/Role: (PhD 2017-2020)
Degree: MSc Pharmacy, National and Kapodistrian University of Athens, 2017
Keywords: Free energy calculations
Next position: Postdoctoral researcher, Biomedical Research Foundation Academy of Athens
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Richard Partridge-Hicks

Years/Role: (UG 2011)
Degree: BSc.(Hons) Biotechnology, University of Edinburgh, 2011
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Lisa Patrick

Years/Role: (PhD 2015-2019)
Degree: MChem in Chemistry with Industrial Experience, Heriot-Watt University, 2015
Keywords: Protein allostery
Next position: Data scientist, Mirador Analytics
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Francesca Perolari

Years/Role: (UG 2019-2020)
Degree: PGT Materials Chemistry, University of Edinburgh, 2020
Keywords: Free energy calculations
Next position: R&D Chemist Diapath S.p.A, Italy
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Kevin Pinto-Gil

Years/Role: (MRes 2014-2015)
Degree: MSc. Molecular Biotechnology, University of Barcelona ,2013
Keywords: Protein dynamics and druggability
Next position: Community pharmacist, Barcelona
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Rory Portman

Years/Role: (UG 2023-2024)
Degree: BSc. Chemistry, University of Edinburgh, 2024
Keywords: Ligand binding
Next position: Analyst, Alpha FMC
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Francis Powlesland

Years/Role: (UG 2013-2014)
Degree: MChem. Medicinal and Biological Chemistry, University of Edinburgh, 2014
Keywords: Ligand binding
Next position: IT consultant at IBM
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Yunzhao Qiu

Years/Role: (PGT 2021)
Degree: MSc Medicinal and Biological Chemistry, University of Edinburgh, 2021
Keywords: Ligand binding
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Jonathan Richards

Years/Role: (PDRA 2018)
Degree: PhD. Chemistry, University of Edinburgh, 2018
Keywords: Cyclophilins inhibition, Organic synthesis
Next position: Senior Scientist, Evotec, UK
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Kirsten Richie

Years/Role: (UG 2017-2018)
Degree: MChem. Medicinal and Biological Chemistry, University of Edinburgh, 2018
Keywords: Intrinsically disordered proteins, ITC
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José Manuel Granadino Roldán

Years/Role: (Visiting Professor 2016)
Degree: Professor in Physical Chemistry, University of Jaen, 2016
Keywords: Free energy calculations
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Nicholas Runcie

Years/Role: (UG 2022)
Degree: MChem. Medicinal and Biological Chemistry, University of Edinburgh, 2024 (expected)
Keywords: Free energy calculations
Next position: Undergraduate student, University of Edinburgh
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Jenke Scheen

Years/Role: (PhD 2018-2022)
Degree: Msc Bio-Pharmaceutical Sciences & Medicinal Chemistry, University of Leiden, 2018
Keywords: Free energy calculations, machine learning
Next position: Postdoc with John Chodera, MSKCC
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Giulia Sebastio

Years/Role: (UG 2014-2015)
Degree: MChem. Chemistry, University of Edinburgh , 2015
Keywords: Protein dynamics and druggability
Next position: Graduate regulatory officer, Kerry group
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Álvaro Serrano Morrás

Years/Role: (Visitor 2022)
Degree: PhD Biomedicine, University of Barcelona
Keywords: Free energy calculations, machine learning
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Calum Smart

Years/Role: (UG 2018-2019)
Degree: BSc. Chemistry, University of Edinburgh, 2019
Keywords: Docking and scoring
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Chang Su

Years/Role: (PGT 2014)
Degree: PGT Medicinal and Biological Chemistry, University of Edinburgh, 2013
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Winnie Tam

Years/Role: (PGT 2021)
Degree: MSc Medicinal and Biological Chemistry, University of Edinburgh, 2021
Keywords: Cryptic pockets, Protein allostery
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Tianqun Wang

Years/Role: (PGT 2022)
Degree: MSc Medicinal and Biological Chemistry, University of Edinburgh, 2022 (Expected)
Keywords: Free energy calculations
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Pattama Wapeesittipan

Years/Role: (PhD 2014-2018)
Degree: MSc. Chemistry, Chulalongkorn University, 2013
Keywords: Cyclophilins inhibition, Protein allostery
Next position: Postdoctoral researcher, University of Bergen
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Jodie Watson

Years/Role: (UG 2012-2013)
Degree: MChem. Medicinal and Biological Chemistry, University of Edinburgh, 2013
Keywords: Ligand binding
Next position: PGCE student, London
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Scott Wilcox

Years/Role: (UG 2016-2017)
Degree: MChem. Medicinal and Biological Chemistry, University of Edinburgh, 2017
Keywords: Cyclophilins inhibition, NMR, Protein biochemistry
Next position: PhD student, University of Uppsala
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Wilson Wu

Years/Role: (UG 2019-2020)
Degree: MChem. Chemistry, University of Edinburgh, 2020
Keywords: Free energy calculations, machine learning
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Haofan Yang

Years/Role: (UG 2017-2018)
Degree: BSc. Chemistry, University of Edinburgh, 2018
Keywords: Free energy calculations
Next position: MSc student Computer Science, Brandeis University
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Xiaoxue (Snow) Yuan

Years/Role: (PGT 2023)
Degree: MSc Analytical Chemistry, University of Edinburgh, 2023
Keywords: Free energy calculations
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Chaoyang Zhang

Degree: BSc. Chemistry, University of Edinburgh, 2022
Keywords: Biomolecular condensates