Here is a list of successful HECtime allocations on ARCHER (note this is a list of historical projects and is not used to notify applicants on the status of their application):

 

Applicant Institution Project Tiltle kAU's Awarded
Julien Michel The University of Edinburgh Computer Simulations of the N-terminal MDM2- lid dynamics and the impact of ligand binding 7,920 
Phillip Biggin University of Oxford Understanding the Gating of GABAA Receptors 8,000
Francesco Gervasio University College London Allosteric communication within the B-Raf dimer and the effect of inhibitors 14,000
Sarah Harris University of Leeds Atomistic MD simulations of supercoiled DNA 11,000
Charlie Laughton The University of Nottingham Optimising peptide-based inhibitors of the TRF1-TIN2 interaction by high-throughput molecular dynamics simulation and MM-GBSA analysis 21,000
Marieke Schor The University of Edinburgh Interfacial protein folding 9,000
Andrei Pisliakov University of Dundee Molecular Dynamics Simulations of Respiratory Complex I: Identifying the Proton Transfer Pathways 10,000
Jiayun Pang University of Greenwich Dynamical Control of Radical Intermediates in the Vitamin B12-Dependent Enzymes 2,322
Sarah Harris University of Leeds Atomistic MD simulations of supercoiled DNA 5,391
Jonathan Hirst The University of Nottingham Large scale molecular dynamics simulations of bacterial pore formation by antibiotic peptides 22,000
Phillip Biggin University of Oxford Accurate calculations of absolute binding free energies and enthalpic/entropic contributions for anticancer compounds 36,000
Jon Essex University of Southampton Development of dual-resolution models for membrane proteins 14,000
Richard Sessions Bristol University Multiple simulations of surface patches from self assembling nanocages (SAGES) to elucidate the factors determining curvature and closure in these novel structures 23,000
Michele Vendruscolo University of Cambridge Conformational sampling of alpha-synuclein by means of NMR-restrained bias exchange metadynamics simulations 19,600
John Christodoulou University College London The computational study of co-translational folding and misfolding on the ribosome 12,000
Mark Sansom University of Oxford Big Membrane Simulations: Receptor Clustering for Signalling and Virus Interactions 25,000
Edina Rosta King's College London Study of the mechanism of MEK phosphorylation by RAF 20,000
Mario Orsi Queen Mary University of London Atomistic simulation of mixed lipid membranes 12,000
Christo Christov Northumbria University at Newcastle Atomistic Modelling conformational dynamics of enzymes 4,000
Tatyana Karabencheva Northumbria University at Newcastle Molecular dynamics simulations of enzyme-ligand complexes 2,000
Sarah Harris and Agnes Noy University of Leeds Atomistic MD simulations of supercoiled DNA 10,285.06
Michelle Sahai University of Roehampton Comparative modelling and molecular dynamics studies of the human and rat dopamine transporters and the effects of novel psychoactive drugs 1,050
Francesco Gervasio University College London Effects of oncogenic mutations on the free energy landscape of Protein Kinases 19,959.66
David Huggins University of Cambridge Estimating Free-Energy Changes in Protein Folding Using a Direct Method 6,640
Arianna Fornili Queen Mary University of London Molecular Dynamics simulation of a two-headed fragment of cardiac Myosin: the Off-to-On state transition and the effect of RLC tail dynamics 9,900
Anna Croft The University of Nottingham Radical Enzymes for Biotechnology 4,000
Richard Sessions Bristol University Further simulations of SAGES exploring conformational and encapsulation phenomena 15,200
Edina Rosta King's College London Mechanistic Insights and the Role of Magnesium Ions in Topoisomerase II Catalytic Reactions 20,642.69
Robert Glen University of Cambridge Simulation and Experimental Approaches to Gain Structural Insight into Histo-blood group Binding by the E. coli Fimbrial Adhesin, FedF and a knowledge based approach into parametrising small molecule force-fields using crystallographic data 6,042.40
Michele Vendruscolo University of Cambridge Replica-averaged metadynamics simulations of alpha-synuclein 4,500
Andrei Pisliakov University of Dundee The Mechanism of Proton Pumping in Respiratory Complex (Extension request) 9,000
Phil Biggin University of Oxford Absolute Binding Free Energy Calculations for Epigenetic Mark Readers 21,600
Charlie Laughton The University of Nottingham Development and application of ensemble simulation strategies for enhanced sampling and binding 11,200
Phil Biggin University of Oxford Exploring the drug access pathway to P-glycoprotein 22,800
Cait McPhee The University of Edinburgh Interfacial protein folding 9,000
Mario Orsi Queen Mary University of London Simulating the effect of lipid composition on membrane permeation 15,000
Mark Sansom University of Oxford Determining Biomembrane Organization via large MD Simulations: Viral and Bacterial Membranes 35,000
Richard Bryce The University of Manchester Swarm enhanced sampling in molecular dynamics simulations of biomolecular systems 10,000
Michele Vendruscolo University of Cambridge Replica-averaged metadynamics simulations of alpha-synuclein 15,000
Jonathan Hirst The University of Nottingham Large scale molecular dynamics simulations of bacterial pore formation by antibiotic peptides. 9,000
Damien Jefferies University of Southampton Understanding the uptake mechanism of a last resort antibiotic Gram-negative bacteria: polymyxin B1 in E.coli 8,000
Irina Tikhonova Queen's University Belfast Understanding how ligands migrate to the buried active site of the malaria M1 aminopeptidase 12,960
Irina Tikhonova Queen's University Belfast Simulations of peptide-drug conjugates to predict new vaginal microbicides 13,945
Charlie Laughton The University of Nottingham DNA dynamics and multiscale genomics 12,000
Mark Sansom University of Oxford Energy landscapes of protein-lipid interactions using high-throughput molecular dynamics simulations 28,000
Julien Michel The University of Edinburgh Conservation of protein dynamics among cyclophilin isoforms: implications for rational design of isoform-selective ligands 20,000
Phil Biggin University of Oxford Accurate calculations of absolute binding free energies and enthalpy analysis of a broad-spectrum bromodomain inhibitor: Bromosporin 17,200
Alessandro Pandini Brunel University London Analysis of the allosteric communication in HIF-2?–ARNT heterodimer 8,640
Arianna Fornili Queen Mary University of London Prediction of ligand-binding hotspots of cardiac myosin 9,400
David Huggins University of Cambridge Identifying and ranking protein binding sites 4,100
Michele Vendruscolo University of Cambridge Replica-averaged metadynamics simulations of alpha-synuclein 15,000
Philip Biggin University of Oxford Absolute Binding Free Energy Calculations for Epigenetic Mark Readers 36,000
Michelle Sahai University of Roehampton In silico approach to the assessment of stimulant properties of novel psychoactive substances 5,025
Edina Rosta King's College London  Catalytic reaction mechanism of D-Ala:D:Ala ligase using free energy calculations 19,000
Dmitry Nerukh Aston University Engineering bacteriophages for treating antimicrobial resistance using all-atom models of entire viruses 1,200
Jonathan Essex University of Southampton Elastic Properties of Mixed Membranes  10,000
Charles Laughton University of Nottingham MODEST.0: Molecular Origins and Dynamic Effects on the Specificity of Transcription factors – chapter.0: “Homeodomain protein-DNA complexes 6,975
Mario Orsi Queen Mary University London Cancer cell membranes and their interaction with peptide amphiphiles   20,000
Arianna Fornili Queen Mary University London Modulation of myosin dynamics by Omecamtiv Mecarbil 8,200
Richard Sessions University of Bristol Further simulations investigating the mechanism of the SecA-YEG translocon 27,200
Irina Tikhonova Queen's University Belfast Multiscale modelling of drug interactions and diffusion in hydrogels to improve drug delivery via microneedles 12,787
Francesco Gervasio University College London Understanding the role of the membrane in the allosteric regulation of a receptor kinase (FGFR)  35,000
Alessandro Pandini Brunel University London Investigation of the role of ARNT dynamics in the stabilization of functional PAS domain heterodimers  9,100