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Computational Biophysics and Bioinformatics on Novel Psychoactive Substances and their effect on the Dopamine System

Project Description

Voted best modern university in London (Complete University Guide 2015) and the most research-intensive modern university in the UK (Times Higher Education Funding Council for England), Roehampton is committed to fostering an environment that places an emphasis on both teaching and research excellence. Set in a beautiful parkland campus, Roehampton is unique among modern London universities and the four Colleges have a rich 175-year history. We offer a range of excellent facilities as well as easy access to the world-class museums, libraries and galleries of one of the most exciting and successful cities in the world.

Project description: The overall aim of this PhD studentship is to employ molecular modelling and simulations to understand at the atomistic and molecular levels, structural and dynamic mechanisms underlying various neurotransmitter transporter functions. Theoretical and computational methods of biophysics are combined with experimental procedures to determine structural and dynamic properties of the effects of agonists and novel psychoactive substances at the molecular level on the dopamine transporter.

Techniques and training: The student will be trained in a wide range of computational methods including bioinformatics and biomolecular simulations. In collaboration with Prof. Jolanta Opacka-Juffry (who will act as Director of Studies, University of Roehampton) and Dr. Colin Davidson (St George’s, University of London) the student will gain hands-on knowledge of the neurochemical techniques of in vitro fast cyclic voltammetry and quantitative autoradiography using brain tissue in pre-clinical models of drug abuse. Additionally, the student will further develop transferable skills such as research design, project planning and organisation, report writing and dissemination of research findings. All postgraduate researchers are part of the Health Sciences Research Centre (HSRC), which provides further high quality training in key skills such as critical thinking, teamwork and entrepreneurship with industrial partnerships.

Eligibility: We are looking for highly motivated students who should hold academic as well as personal qualifications and skills. Applicants should have at least the equivalent of a UK 2.1 honours degree and a Masters (or equivalent qualifications) in chemistry, biochemistry, biophysics, bioinformatics, computational chemistry, biology, statistics, or similar. Some experience of molecular simulation methods, and familiarity with Unix/Linux or basic programming languages are desirable.

Potential candidates should contact Dr. Michelle A. Sahai () including a CV, a statement of purpose and the contact details of two academic references.

Funding Notes

All applicants should indicate in their applications how they intend to fund their studies. We have a thriving community of international PhD students and encourage applications at any time from students able to find their own funding or who wish to apply for their own funding (e.g. Commonwealth Scholarship).

Please contact me for further funding opportunities.


1. M. A. Sahai, C. Davidson, N. Dutta and J. Opacka-Juffry. (2018) Mechanistic Insights into the Stimulant Properties of Novel Psychoactive Substances (NPS) and Their Discrimination by the Dopamine Transporter—In Silico and In Vitro Exploration of Dissociative Diarylethylamines. Brain Sci. 8, 63;

2. M. A. Sahai, V. Barrese, N. Dutta, J. Opacka-Juffry and C. Davidson. (2017) Combined in vitro and in silico approaches to the assessment of stimulant properties of novel psychoactive substances - The case of the benzofuran 5-MAPB. Prog Neuropsychopharmacol Biol Psychiatry. 75:1-9.

3. P. Dawson, J. Opacka-Juffry, J. D. Moffatt, Y. Daniju, N. Dutta, J. Ramsey and C. Davidson. (2013) The effects of benzofury (5-APB) on the dopamine transporter and 5-HT2-dependent vasoconstriction in the rat. Prog Neuropsychopharmacol Biol Psychiatry 48:57-63.

4. G. Khelashvili, N. Stanley, M. A. Sahai, J. Medina, M. V. LeVine, L. Shi, G. De Fabritiis, H. Weinstein. (2015) Spontaneous Inward Opening of the Dopamine Transporter Is Triggered by PIP2-Regulated Dynamics of the N-Terminus. ACS Chem Neurosci

5. G. Khelashvili, M. Doktorova, M. A. Sahai, N. Johner, L. Shi and H. Weinstein (2015) Computational modeling of the N-terminus of the human dopamine transporter and its interaction with PIP containing membranes. Proteins 3(5): 952-969.

How good is research at University of Roehampton in Allied Health Professions, Dentistry, Nursing and Pharmacy?

FTE Category A staff submitted: 10.00

Research output data provided by the Research Excellence Framework (REF)

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