Rodrigo is an assistant professor at the University of Concepción in Chile. He primarily works on studying enzymatic reaction mechanisms using free energy calculations and enhanced sampling methods. His visit was supported by a Researcher Collaboration Grant from the Royal Society of Chemistry to study the effect of electric fields on the design of supramolecular catalysts.

Email: rrecabarren@udec.cl

If you are interested in joining the group as a visitor, please get in contact with Fernanda

Tomasz obtained his PhD degree from the Delft University of Technology, where he worked on Molecular Modelling of Supramolecular Structures under the supervision of Prof. van Esch and Dr. de Vries (University of Groningen). He joined the Duarte group in October 2019 as Post-doctoral Research Associate (PDRA) and works on understanding the self-assembly of coordination complexes.

Email: tomasz.piskorz@chem.ox.ac.uk,

Hafiz completed his PhD at the University of Manchester in 2021 under the guidance of Dr R. Henchman and Dr S. de Visser and supported by a CMMS scholarship from Govt. of Pakistan. He worked on developing algorithms to determine reaction kinetics and stability of biomolecules. He then worked as a computational PDRA in the Jarvis group at the University of Edinburgh. Since 2022, he has been a PDRA with the Duarte's and Schofield's groups, focusing on developing computational strategies to identify new bioactive molecules against antimicrobial resistance and studying their mechanism of action.

Email: hafiz.ali@chem.ox.ac.uk

Website: hafizsaqibali.github.io

Veronika obtained her PhD at Ecole Polytechnique Federale de Lausanne in 2022. She studied non-covalent interactions and complex chemical processes in explicit solvents using neural-network-based potentials combined with enhanced sampling techniques. She joined the Duarte group in November 2022 with Postdoc.Mobility fellowship from the Swiss National Science Foundation. Her research interests cover the ab intio molecular dynamics, solvation effects, enhanced sampling and machine learning-based potentials (MLPs). Currently, she works on the application of MLPs to model metal-ligand interactions in small biomolecules.

Email: veronika.juraskova@chem.ox.ac.uk

Bastian obtained his PhD in theoretical chemistry from Hokkaido University under the supervision of Professor Satoshi Maeda in 2023. He has previously studied homogenous catalysis and structural self-assembly, with a particular emphasis on automated reaction mechanism discovery. In his current research, Bastian combines quantum chemical calculations and machine learning methods to design new transition metal catalysts.

Email: bastian.skjelstad@chem.ox.ac.uk

Jordi carried out his PhD at the Institute of Computational Chemistry and Catalysis (IQCC) under the supervision of Prof Sílvia Osuna and Dr Marc Garcia-Borràs (University of Girona) where he determined the reaction mechanisms of new abiological biotransformations using quantum and classical chemical calculations. He joined the Duarte group in 2024 to understand and develop accurate machine learning models to predict enzymatic inhibition.

Email: jordi.soleriparpal@chem.ox.ac.uk

Chloe graduated from the University of Sheffield in 2020 with an MChem degree. For her masters’ project, under the supervision of Dr Grant Hill, she utilized quantum chemistry calculations to investigate the fundamental principles of regium bonding. Chloe joined the Duarte group in 2020 on the Computational Discovery DTP; her research focus is reaction prediction and machine learning.

Email: chloe.wilson@lmh.ox.ac.uk

Hanwen graduated from Imperial College London with a BSc in Chemistry and an MRes in Chemical Engineering. Then she went to Oxford to join the Theory and Modelling in Chemical Sciences (TMCS) CDT. Hanwen has been a part of the Duarte group since the beginning of her DPhil. She’s interested in the dynamics of organic reactions involving explicit solvation.

Email: hanwen.zhang@new.ox.ac.uk

Group Wine Steward

Matthew studied Natural Sciences at the University of Cambridge, taking his MSci in the group of the late Professor Chris Abell FRS with a thesis entitled ‘Fragment Based Approaches to targeting MurB from Pseudomonas aeruginosa’. Joining the Duarte group as the token medicinal chemist with the SABS R3 CDT, Matthew is jointly supervised by Professor Paul Brennan and investigates tools to discover novel bioisosteric scaffold replacements for therapeutically important molecules. Outside of science, he greatly enjoys rowing and choral singing.

Email: matthew.holland@cmd.ox.ac.uk

Website: https://mtoholland.co.uk/

Ewa completed her MBiochem degree at the University of Oxford in 2020. During her final year project she worked on the design and synthesis of allosteric activators of USP7 under the supervision of Prof Paul Brennan and Prof Phil Biggin. Ewa joined the Duarte group in 2021 on the SABS R3 CDT. She is currently working on predicting retrosynthetic routes for heterocycles and is jointly supervised by Prof Paul Brennan.

Email: ewa.wieczorek@gtc.ox.ac.uk

Aleksy completed his MChem at the University of Oxford, University College. His master's project, under the supervision of Professor Stuart Conway, involved the design of molecular probes for a parasitic bromodomain, with the aim of validating this as a target for the treatment of a neglected tropical disease. He is now a member of Merton College, Oxford. His current research in the Duarte group is concerned with therapeutically relevant macrocycles. Aleksy likes to cook, and, even more so, likes to eat. He also plays piano, and is teaching himself bass guitar.

Email: aleksy.kwiatkowski@merton.ox.ac.uk

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Khan completed his MSc in Physical Chemistry and BSc in Chemistry and Physics at Seoul National University. In Seoul, he studied molecular electrostatic potentials using DFT. After joining the group with the support of Kwanjeong Educational Foundation, he has been interested in investigating into the mechanisms and pathways of organic chemistry reactions with machine learning potentials and had a dream to conquer the world of organic chemistry. Outside of the laboratory, he enjoys travelling, various sports including football and playing video games.

Email: donghan.shin@hertford.ox.ac.uk

Martin, originally from Slovenia, began his academic journey at Imperial College, London, working on the development of novel azoheteroarene photoswitches during his master’s project under Prof. Matthew Fuchter. This experience also marked his introduction to the world of computational work and its power in complementing experimental work. He is a third year DPhil student on the SBM CDT and is working in collaboration with the Langton group, focusing on halogen bonding membrane carriers. In his free time, he enjoys cooking, music, and reading.

Email: martin.flerinmaver@wadham.ox.ac.uk

Originally from West Bengal, India, Shoubhik completed his MChem at the University of Sheffield (2022). His master's project, supervised by Dr. Grant Hill, involved design of a combined semi-empirical and machine-learning methodology for prediction of UV-visible absorption peaks of organic molecules. He is now studying for a DPhil in Duarte group, and his research is aimed at predicting C-H activation reactions with machine learning, and investigating their mechanisms with automated reaction path generation. Apart form chemistry, Shoubhik also likes stand-up comedy, travelling, and woodwind instruments.

Email: shoubhik.maiti@st-hughs.ox.ac.uk

Wojtek graduated from the University of Heidelberg with a BSc in Chemistry and an MSc in Molecular Systems Engineering. He joined the Duarte group in 2023, and is working on developing computational approaches to fight antimicrobial resistance.

Email: wojtek.treyde@sjc.ox.ac.uk

Sara completed her Bachelor of Philosophy at the Australian National University. For her Honours project she studied under the supervision of Prof. Michelle Coote, using deep learning to predict acidity constants in diverse solvents. She also briefly worked as a machine learning engineer before joining the Duarte group, now studying a DPhil in Computational Discovery with a focus in deep learning for retrosynthesis.

Email: sara.tanovic@gtc.ox.ac.uk

James completed his MChem at the University of Oxford whilst at Jesus College. Now, a member of New College, his research focuses on utilising machine-learning methods to investigate and answer questions of interest in Physical Organic Chemistry. In his free time, James enjoys playing the drums, reading, and foreign languages.

Email: james.somper@new.ox.ac.uk

Shichen completed her BSc in Chemistry at the University of Nottingham (2023) and her MSc in Theoretical and Computational Chemistry at the University of Oxford. Prior to joining the group, she gained research experience investigating chemical structures and properties using machine learning. Driven by the potential advancements that integrating AI with traditional scientific disciplines can bring, she is now pursuing a DPhil focused on applying machine learning potentials to organic and inorganic molecular systems.

Email: shichen.dong@wolfson.ox.ac.uk

Josef completed a dual BSc / BCompSc at the University of Queensland in Australia. For his Honours thesis he worked with Professor Alan Mark to develop graph-based algorithms and machine learning models for tautomer prediction. Josef is now an Oxford-Reuben scholar starting his first year of the DPhil in Chemistry. His project is co-supervised by Professor Volker Deringer, where he is working on machine learning methods at the interface of materials and molecular modelling. In his spare time Josef enjoys playing the drums, volunteering, and learning Spanish.

Email: josef.holownia@reuben.ox.ac.uk

Ala completed her BA in Natural Sciences and MSci in Systems Biology at the University of Cambridge. She is interested in machine learning approaches for chemistry and biology, particularly using geometric deep learning and graph neural networks. Currently, she is investigating the potential of geometric AI to accelerate molecular dynamics simulations. Ala is also jointly supervised by Prof. Michael Bronstein and Dr. Ismail Ceylan from the Computer Science Department.

Email: alicja.maksymiuk@new.ox.ac.uk

Tom completed his MChem degree from the university of Oxford, St Hughs college, in 2022. His Master's project, supervised by Professor Schofield, involved carrying out structure activity relationship studies on a novel pharmacophore for inhibition of a therapeutically relevant oxygen sensing enzyme. With the SABS R3 DTC and under the joint supervision of Professor Duarte and Professor Schofield, Tom is investigating new methods of inhibition for a number of oxygen sensing enzymes.  

Email: thomas.wise@trinity.ox.ac.uk

Franz completed his BEng degree as part of an integrated program in collaboration with 3M. Currently, he is pursuing a MSc in Chemical and Bioengineering at ETH Zurich. He joined Duarte group for his Master’s thesis, co-supervised by Prof. Kjell Jorner, focusing on the development of new methods for metalloproteins. During his studies, Franz gained industry experience through internships at BASF and OpenEye, Cadence Molecular Sciences.

Email: fgoerlich@student.ethz.ch

Zoe (Hengyi) is in the final year of her MChem degree, studying at Somerville College, University of Oxford. She is currently undertaking her Part II (Master’s) project in the group, focusing on the use of MLPs to model chemical reactivity. Outside of the lab, Zoe enjoys diving, playing tennis, and skating.

Email: hengyi.zhang@some.ox.ac.uk

Dylan is in the fourth year of his MChem degree, studying at Magdalen College. He is currently undertaking his Part II project in the Duarte group where he is using machine learning techniques to tackle antimicrobial resistance. In his free time, he enjoys rowing and watching the football.

Email: dylan.john@magd.ox.ac.uk

Alex is a fourth year MChem chemist at Balliol College, currently completing his Part II project in the Duarte group. His research focuses on computational chemistry, specifically modelling metal catalyst impurities in collaboration with experimental teams. Outside of academics, Alex enjoys playing a variety of sports, including football, cycling and golf.

Email: alexander.mann@balliol.ox.ac.uk

MRes (2022-2024)

Topic: Computional modelling of reaction outcomes

Current Position:

Part II Student (2023-24)

Topic: C-H Activation

Current Position:

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Part II Student (2023-24)

Topic: Machine learning for reaction outcomes

Current Position:

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Visiting Student (Feb-May 2024)

Topic: ML models for binding affinity

Current Position: PhD student at Leiden University

Email: m.l.a.hakkennes@lic.leidenuniv.nl

LinkedIn

DPhil & PostDoc (2019-2024)

Topic:

Current Position:

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DPhil & PostDoc

Topic:

Current position:

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DPhil (2020–2024)

Topic: Computational Studies of Ligand Binding to TRIM PHD-Bromodomains

Current position: Scientist, Bioinformatics Institute, A*STAR

Linkedin

Post-Doc (2021-2023)

Topic: Supramolecular chemistry, enzyme stability, machine learning

Current Position: Researcher, Uppsala University

Email: shaoqi.zhan@kemi.uu.se

Visiting Student (Summer 2023)

Topic: Machine Learning Potentials and Cage Catalysis

Current Position: PhD Student (Prof. Lars Schäfer, Ruhr University Bochum

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DPhil (2018-2023)

Topic: Machine Learning Workflows for Chemistry: Applications in Catalysis and Ionic Liquids

Current Position: Syngenta, QSAR-ML Modeller

LinkedIn

DPhil (2019 - 2023)

Topic: Simulating Chemical Reactivity using Machine Learning Potentials and Umbrella Sampling

Current Position: Graduate-entry medicine, St Hugh’s College, University of Oxford

Email: tristan.johnston-wood@st-hughs.ox.ac.uk

Part II Student (2022-23)

Topic: Directing Heterocycle Synthesis with Machine Learning

Current Position: Industrial PhD student, Roche hosted by EPFL (Prof. Philippe Schwaller)

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Part II Student (2022-23)

Topic: Machine Learning Potentials and Free Energy Surfaces: From Method Development to Applications

Current Position: PhD student (Prof. Reinhard Maurer & Prof. James Kermode), University of Warwick

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Part II Student (2022-23), jointly supervised with Prof. E. Anderson

Topic: Computational and Experimental Study of Cycloadditions

Current Position: tbc

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Part II Student (2022-23), jointly supervised with Prof. Paul Brennan

Topic:

Current Position:

Part II student (2021-22) and former JCR President

MSci (2020-22), jointly supervised with Prof. E. Anderson

Topic: Starin molecules, Physical organic chemistry, mechanistic analysis

Current position: MedChem Intern at Roche

Linkedin

DPhil (2018-22), jointly supervised by Prof. D. Dixon

Topic: Organic synthesis, DFT, mechanistic analysis

DPhil (2018-21), PDRA (2021-2022)

Current position: Postdoc, Lawrence Berkeley National Lab / UC Berkeley

Topic: Starin molecules, Physical organic chemistry, mechanistic analysis

Linkedin

DPhil (2018-21), PDRA (2021-22)

Topic: Software development, MLPs, supramolecular chemistry, mechanistic analysis

Current position: Research Software Engineer, UCL

Visiting student (2021)

Current position: PhD student, Ruđer Bošković Institute, Zagreb, Croatia

RBI webpage Linkedin ORCID

Visiting student (2021)

Summer project student (2021)

Part II student (2020-21)

Current position: DPhil student, Oxford

Twitter Email

Part II student (2020-21)

Current position: Deloitte, Hong Kong

Visiting student (2020)

Current position: MSc student, Paris

Visiting student (2020)

Current position: PhD, Pavia

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Part II student (2019-20)

Current position: Softwire, London

PDRA (2019-2020)

Current position: Postdoc, University of Houston

SBM rotation student (2021)

Current position: DPhil student, Oxford

Email

SBM rotation student (2021)

Current position: DPhil student, Oxford

SBM rotation student (2020)

Current position: DPhil student, Oxford

SBM rotation student (2020)

Current position: DPhil student, Oxford

SBM rotation student (2019)

Current position: Research Data Scientist, The Alan Turing Institute

Github

TMCS rotation student (2019)

Current position: Graduate student, Colorado State University

Github

SBM rotation student (2019)