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James Platts

Dr James Platts

(he/him)

Professor of Computational and Physical Chemistry

School of Chemistry

Users
Available for postgraduate supervision

Overview

  • Theoretical studies of non-covalent interactions, including hydrogen bonding and π-stacking, and their role in biological and drug molecules
  • Simulation of interaction of metal ions and complexes with biomolecules, including peptides and nucleic acids
  • Molecular properties to describe and predict and inter- and intramolecular interactions
  • Prediction of solvation and transport of pharmaceutical and industrial compounds
  • Theoretical investigation of chemical bonding and reactivity in and inorganic compounds

 

Publication

2024

2023

2022

2021

2020

2019

2018

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2016

2015

2014

2013

2012

2011

2010

2009

2008

2007

2006

2005

2004

2003

2002

2001

2000

Articles

Research

  • Theoretical studies of non-covalent interactions, including hydrogen bonding and π-stacking, and their role in biological and drug molecules
  • Simulation of interaction of metal ions and complexes with biomolecules, including peptides and nucleic acids
  • Molecular properties to describe and predict and inter- and intramolecular interactions
  • Prediction of solvation and transport of pharmaceutical and industrial compounds
  • Theoretical investigation of chemical bonding and reactivity in organic and inorganic compounds

We employ theoretical and computational methods to study and predict a range of chemically and biologically important phenomena, with a general focus on intermolecular interactions such as hydrogen bonding, solvation, and molecular recognition.

In one area, we use ab initio and DFT methods to monitor non-bonded interactions, including hydrogen bonding and π-stacking, in DNA and proteins and their complexes with drugs. An important class of molecules are metal-based drugs such as cisplatin, which bind to and disrupt DNA, and hence prevent replication. The figure below illustrates binding of cisplatin to a fragment of DNA, highlighting the distortion of the regular double helix caused by the drug. Quantifying and predicting this binding and the effects of metal and ligand structure, in order to discover more effective drugs with fewer side-effects, is an ongoing avenue of research.

Surface properties of molecules determine interactions with their environment, and hence such important properties as solvation and molecular recognition. We are exploring their use as predictors of solvation, biological transport, and activity, again with an interest in metallodrugs.

Collaborations with several synthetic groups in Cardiff involves theoretical study of a variety of organic and inorganic species, using a range of methods. Below are shown the highest occupied and lowest unoccupied molecular orbitals of a dicobalt molecule that has an unusual "singlet diradical" character, rather than the expected Co-Co bond.

Teaching

CH5201 

CH2301

CH4304 

CH3406 

CHT317 

CHT232 

 

Details of modules can be found in course finder.

Biography

PhD Cardiff University (1996, S. T. Howard, theoretical chemistry). Postdoctoral Research Fellow, McMaster University (1996-7, R. F. W. Bader, electron localisation in molecules and solids). Postdoctoral Research Fellow, University College London (1997-9, M. H. Abraham, fast prediction of drug absorption and distribution properties). Appointed as Cardiff Research Fellow in 1999, Lecturer in 2004, Senior Lecturer in 2007, Reader in 2011 and Professor 2021.

Supervisions

I would welcome applications from research students interested in applying modern simulation methods (quantum mechanics, molecular dynamics, QM/MM) to problems in inorganic and bio-inorganic chemistry. 

Current supervision

Thuraya Alhabradi

Thuraya Alhabradi

Research student

Amnah Hadadi

Amnah Hadadi

Research student

Loizos Savva

Loizos Savva

Research student