Here is a list of successful HECtime allocations on JADE2. Note this is a list of historical projects and is not used to notify applicants on the status of their application:


1st HECBioSim JADE2 Resource Allocation Panel Successful Applications - April 2021

Applicant Institution Project Title
Philip Biggin University of Oxford Quantifying Dimerization Energetics in KDEL Receptors
Doryen Bubeck Imperial College London How bacterial cytolysins initiate membrane rupture
Timothy Craggs University of Sheffield Probing the conformational dynamics of supercoiled DNA minicircles in explicit solvent
Sarath Dantu Brunel University London Conformational dynamics of Skp1-Cullin-Fbox protein complex
Carmen Domene University of Bath Computational Studies of Oxygenases
Fernanda Duarte University of Oxford Computational investigation of histone H3 peptide binding to TRIM proteins
Jonathon Essex University of Southampton Methods for Accurate and Efficient Simulation of the Conformational Landscape of
Arianna Fornili Queen Mary University of London Designing myosin modulators
Syma Khalid University of Oxford Lipopolysaccharide interactions with outer membrane proteins: finding the patterns
Julien Michel University of Edinburgh

Building Markov State Models for Prioritising Allosteric Fragment Binders for Hit-to-
Lead Optimisation

Validation of a novel FEP approach to increase reliability for large molecular

Agnes Noy University of York Modelling supercoiling on linear DNA
Alessandro Pandini Brunel University London Developing a machine learning model to predict ‘dynamically-compatible’ changes in
the sequence of a bacterial protein.
Claire-Louise Peyton University of Bradford Investigation of the Sp protein family and interactions with DNA
Edina Rosta University College London Molecular modelling, synthesis and development of SARS-CoV-2 inhibitors
Phillip Stansfeld University of Warwick Conformational Dynamics of the Mycobacterium LpqY-SugABC Transport System
Marc Van der Kamp University of Bristol Evaluating molecular dynamics simulations for TCR therapeutic design
Tobias Warnecke Imperial College London Targeting lung cancer’s ‘safe-space’ with novel p21 mimics