Group Leader: Dr Philippe B. Wilson

Philippe is a Lecturer in Biological Chemistry and Chemical Analysis at De Montfort University, Leicester. His research interests include computational enzymology, theoretical chemistry, computational bioanalysis, and cheminformatics. He is a Member of the Royal Society of Chemistry, and Royal Society of Biology, and a Fellow of the Higher Education Academy, and Linnean Society of London. In 2018 he was named in the prestigious Forbes Magazine 30 Under 30 Listing in Science & Healthcare, Europe.

PDRA: Dr Ketan Ruparelia

Ketan is a Senior Technician and Researcher within the Leicester School of Pharmacy at DMU. He works within the Chemistry for Health Section, with a number of research groups, significantly contributing to the high level of scientific outputs produced by the section. Within the Wilson Lab, Ketan provides a Medicinal Chemistry focus, and the experimental/analytical link directly in the laboratory. Ketan has more than 20 peer-reviewed papers, and is highly cited.

PhD Researcher: Rupika Gulati

Rupika carried out her first course in Biomedical Science at DMU, before undertaking an MSc by Research. Following this, Rupika’s PhD is entitled Uncovering the Secrets of the Eggshell: Answering the Age-Old Question, and is an interdiciplinary research project covering the fields of biomineralisation, multiscale computational modelling, state-of-the-art chemical analysis and microbiology. Rupika will be working with a transdisciplinary research team, with travel to specialist institutions. In February 2018 Rupika presented initial work at the Linnean Society of LondonTransdisciplinary perspective in conservation biology and genetics symposium, at Burlington House in London.

Selected Publications

Atomistic simulations have become one of the main approaches to study the chemistry and dynamics of biomolecular systems in solution. Chemical modelling is a powerful way to understand biochemistry, with a number of different programs available to perform specialized calculations. We present here Q6, a new version of the Q software package, which is a generalized package for empirical valence bond, linear interaction energy, and other free energy calculations. In addition to general technical improvements, Q6 extends the reach of the EVB implementation to fast approximations of quantum effects, extended solvent descriptions and quick estimation of the contributions of individual residues to changes in the activation free energy of reactions.
In SoftwareX, 2018

Isotope effects are subtle but powerful probes of chemical reaction mechanisms and environmental conditions, with applications across chemical, biological and earth sciences. Their meaningful interpretation often relies on calculations based upon fundamental theories for their origin. The SULISO suite consists of four programs for the calculation of vibrational frequencies and isotope effects. CAMVIB is a broad vibrational characterization code developed for analysis of calculated harmonic frequencies and of normal modes in terms of internal coordinates. LIPFR calculates isotopic partition function ratios for pairs of isotopically substituted whole molecules, corresponding to conventional methodology, whereas UJISO is designed to perform similar calculations on subsets of atoms from very large systems. CUTOFF is a utility which truncates a force-constant matrix for a large system to obtain a smaller matrix appropriate for a specified subset of atoms.
In SoftwareX, 2016

DFT calculations for methyl cation complexed within a constrained cage of water molecules permit the controlled manipulation of the “axial” donor/acceptor distance and the “equatorial” distance to hydrogen-bond acceptors. The kinetic isotope effect k(CH3)/k(CT3) for methyl transfer within a cage with a short axial distance becomes less inverse for shorter equatorial C⋅⋅⋅O distances: a decrease of 0.5 Å results in a 3 % increase at 298 K. Kinetic isotope effects in AdoMet-dependent methyltransferases may be m∧odulated by CH⋅⋅⋅O hydrogen bonding, and factors other than axial compression may contribute, at least partially, to recently reported isotope-effect variations for catechol-O-methyltransferase and its mutant structures.
In ANIE, 2016

Recent Publications

More Publications

. Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations. In SoftwareX, 2018.

PDF Project

. Teaching Analytical Chemistry to Pharmacy Students: A Combined, Iterative Approach. In J. Chem. Educ., 2017.


. Chapter 5: Kinetic Isotope Effects. Royal Society of Chemistry, 2017.

PDF Project

Recent & Upcoming Talks

Recent Posts


Biomineralisation: avian eggs in focus

Eggs and derived products form an integral part of the food chain. Hence, research into egg structure, function, and production is prevalent. The past decade has seen more than two thousand papers published in relation to avian egg science, these works supplem enting our understanding of the nature of the avian egg, and its biological, chemical, and physical properties. Eggshell colour, strength and chemical composition, poultry nutrition, and genetics and have all been intensively studied recently, with signifi cant progress being made in a number of these areas. Indeed, with the prevalence of robust theoretical techniques, it is now commonplace to combine experimental investigations with theory, providing a balanced and interdisciplinary perspective. There is, h owever, still a gulf of understanding in terms of the structure and formation of the avian egg. In particular, the manner in which the shell itself begins to form on the outer albumin, and the fascinating properties it exhibits.

Isotope Effect Calculations in the Supramolecular Age

Isotope effects are some of the most subtle yet important probes into reaction mechanism and geometry change, yet some factors that affect their direction and magnitude were still largely unknown. A quick literature search for kinetic isotope effect can produce thousands of results, but how reliable is the data, how reliable are the calculations, and how reliable are the interpretations?In 2014, it was postulated that it was necessary to explore some of the most tenacious questions in the field, by concentrating on a methodological investigation of the nature of isotope effects, and how they are affected by various aspects of the system they represent, such as environment and system size, whilst carrying out method validation on the electronic structure methods employed. After all, understanding interactions on a supramolecular scale begins first by understanding atomic and molecular factors. Therefore, a series of projects designed to explore the basis of the current system and offer robust computational recommendations for the future calculation and interpretation of isotope effects were embarked upon, based on mainly small models as applied to supramolecular systems. Throughout the past few years, the effects of the environment, the vibrational description of the systems, the level of inclusion of molecules within the calculation, and the impact of the original electronic structure methods used to treat these systems have all been considered. Additionally, the SULISO suite of programs has been applied to the calculation of not only organic and enzymic entities, but also organometallic reactions and catalytic cycles, showing the inherent transferability of the SULISO protocols within the chemical field.


  • PHAR2: Analytical Chemistry
  • PHAR3: Advanced Chemical Analysis
  • PHCO3: Project Unit
  • PHAR5: Bioinformatics II: Computational biochemistry +++


  • +44 116257 7631
  • Hawthorn Building Room 2.34b, Leicester School of Pharmacy, De Montfort University, Leicester, LE1 9BH, UK
  • Monday to Friday 08:00 to 19:00 or email for appointment