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Accepting PhD Students

PhD projects

-Rational Enzyme Engineering of Biocatalysts for Synthetic Biology
-Computational Photocatalysis
-Computer-Aided Molecular Design
-Structure-Based Statistical Potentials
-Machine learning-Informed Catalyst Design


Research activity per year

Personal profile


Dr Meilan Huang' research interest lie in developing and applying Molecular Modelling and Machine Learning methods for transition-metal catalysis, biocatalysis and photocatalysis. The group study the structure-function relationship and the catalytic mechanisms of a range of chemical transformations to guide the rational design of novel catalysts. Dr Huang is an Associate Editor of Frontiers in Chemistry. She is a Fellow of Royal Society of Chemistry (FRSC) and a Fellow of Royal Society of Biology (FRSB).

Before joining Queen's as a lecturer in 2007, Dr Huang worked with Prof Fengling Qing in the Key Laboratory of Organoflorine Chemistry at Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences in 1998-1999. She then pursued PhD in Computational Chemistry at Zhejiang University. After awarded the PhD degree in Feb 2003, she worked as a postdoc with Prof Arvi Rauk in the Department of Chemistry at University of Calgary Canada. She was a Welcome Trust research fellow in the Laboratory of Physical and Theoretical Chemistry at University of Oxford working with Prof W. Graham Richards, FRS in 2004-2006 and a research fellow working with Prof Artem Cherkasov in Department of Medicine at University of British Columbia, Canada in 2006-2007.

Dr Huang has published over 80 full research articles in high-impact peer-reviewed journals, as the corresponding author of many publications in top chemistry journals including ACS Catalysis (2022, 12: 4037), ACS Applied Materials and Interfaces (2022, 14:47872); SOLAR RRL (2022, 6: 2270071); Chem Comm (2020, 56: 9356 & 2019, 55: 2198), J Am Chem Soc (2019, 141: 19, 7934), Nature Communications (2019, 10: 3198), ACS Catalysis (2016, 6: 11, 7749).

Dr Huang has led the Computational team in several major interdisciplinary research projects. She was the PI of Chemistry in the interdisciplinary biotechnological project “Development of a computational and molecular biology platform between QUB and Almac” (2015-2019). Dr Huang is the PI of chemistry in a new 3-year project (2021-2024) INSIGHT@ "IN Silico-Informed metaGenomic Harvesting Technology", in close collaboration with experimentalists and industry. So far, she has secured over £2m research income with a share of £688k. As the principal supervisor, she has supervised 2 computational postdocs and currently is supervising a postdoc in machine learning. She recently developed a Deep-learning toolkits "ALDELE" for predicting bioactivities of biocatalysts.

Group website: https://www.huanggroup.co.uk

Research Interests

Computational Chemistry and Biology;


Rational Molecular Design;


Electric Field in Catalysis;

Machine Learning and Statistical Potential


Current teaching commitments:

CCE Summer School Programme (Programme Lead)

Advisor of Stuides 

Advisor of Studies (Intenational students)

CHE1107: Maths for Chemists and Engineers 

CCE1102: Physical Chemistry Practical labs 

CHM3005C: Computational Chemistry in Drug Discovery (Module Coordinator)

CHM4003: Advanced Physical Chemistry (Module Coordinator)

CHM3010: Practical Skills in Chemistry (Module Coordinator)

CHM3016: Drug Development

CHM4001: Chemistry Research Project

CHM7004: Research Project


2021-2024: "INSIGHT: IN Silico Informed metaGenomic Harvesting Technology platform - Development of an advanced and secure enzyme discovery platform for Almac and QUB" Invest NI, RD11181114, £1,299,329. PI of Chemistry

2021-2023: Royal Society: IEC\NSFC\201177 - International Exchanges 2020 “Machine Learning-assisted Directed Evolution of Enzymes”. PI

2021: Newton Fund Research Links Workshop grant-2020-RLWK12-10149 "Catalytic Chemistry and Chemical Technology of C1 process" British Council. PI

2015-2019: "New Biotechnology: Development of Computational and Molecular Biology Platforms for Almac and QUB" Invest NI, RD3014092, £981,360.  PI of Chemistry

2017: Queen's Student Union "Education Excellence Award" 

Expertise related to UN Sustainable Development Goals

In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):

  • SDG 3 - Good Health and Well-being
  • SDG 7 - Affordable and Clean Energy


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