| Variational approach to molecular kinetics F Nuske, BG Keller, G Pérez-Hernández, ASJS Mey, F Noé Journal of chemical theory and computation 10 (4), 1739-1752, 2014 | 327 | 2014 |
| Best Practices for Alchemical Free Energy Calculations [Article v1. 0] ASJS Mey, BK Allen, HEB Macdonald, JD Chodera, DF Hahn, M Kuhn, ... Living Journal of Computational Molecular Science 2 (1), 18378, 2020 | 246 | 2020 |
| Assessment of binding affinity via alchemical free-energy calculations M Kuhn, S Firth-Clark, P Tosco, ASJS Mey, M Mackey, J Michel Journal of Chemical Information and Modeling 60 (6), 3120-3130, 2020 | 175 | 2020 |
| EMMA: a software package for Markov model building and analysis M Senne, B Trendelkamp-Schroer, ASJS Mey, C Schütte, F Noé Journal of chemical theory and computation 8 (7), 2223-2238, 2012 | 165 | 2012 |
| Statistically optimal analysis of state-discretized trajectory data from multiple thermodynamic states H Wu, ASJS Mey, E Rosta, F Noé The Journal of Chemical Physics 141 (21), 2014 | 103 | 2014 |
| Dynamic properties of force fields F Vitalini, ASJS Mey, F Noé, BG Keller The Journal of Chemical Physics 142 (8), 2015 | 97 | 2015 |
| xTRAM: Estimating equilibrium expectations from time-correlated simulation data at multiple thermodynamic states ASJS Mey, H Wu, F Noé Physical Review X 4 (4), 041018, 2014 | 64 | 2014 |
| Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [article v1. 0] DF Hahn, CI Bayly, ML Boby, HEB Macdonald, JD Chodera, V Gapsys, ... Living journal of computational molecular science 4 (1), 2022 | 61 | 2022 |
| BioSimSpace: An interoperable Python framework for biomolecular simulation LO Hedges, ASJS Mey, C Laughton, FL Gervasio, AJ Mulholland, ... Journal of Open Source Software 4, 1831, 2019 | 46 | 2019 |
| Dynamic Profiling of β-Coronavirus 3CL Mpro Protease Ligand-Binding Sites E Cho, M Rosa, R Anjum, S Mehmood, M Soban, M Mujtaba, K Bux, ... Journal of Chemical Information and Modeling 61 (6), 3058-3073, 2021 | 45 | 2021 |
| Hybrid alchemical free energy/machine-learning methodology for the computation of hydration free energies J Scheen, W Wu, ASJS Mey, P Tosco, M Mackey, J Michel Journal of Chemical Information and Modeling 60 (11), 5331-5339, 2020 | 45 | 2020 |
| Rare-event trajectory ensemble analysis reveals metastable dynamical phases in lattice proteins ASJS Mey, PL Geissler, JP Garrahan Phys Rev E 89, 032109, 2014 | 41 | 2014 |
| Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge S Bosisio, ASJS Mey, J Michel Journal of computer-aided molecular design 31, 61-70, 2017 | 40 | 2017 |
| Elucidation of nonadditive effects in protein–ligand binding energies: Thrombin as a case study G Calabrò, CJ Woods, F Powlesland, ASJS Mey, AJ Mulholland, J Michel The Journal of Physical Chemistry B 120 (24), 5340-5350, 2016 | 38 | 2016 |
| Shedding light on the Dock–Lock mechanism in amyloid fibril growth using Markov State Models M Schor, ASJS Mey, F Noe, CE MacPhee The journal of physical chemistry letters 6 (6), 1076-1081, 2015 | 36 | 2015 |
| Blinded predictions of binding modes and energies of HSP90-α ligands for the 2015 D3R grand challenge ASJS Mey, J Juárez-Jiménez, A Hennessy, J Michel Bioorganic & Medicinal Chemistry 24 (20), 4890-4899, 2016 | 33 | 2016 |
| Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations ASJS Mey, JJ Jiménez, J Michel Journal of computer-aided molecular design 32, 199-210, 2018 | 30 | 2018 |
| Allosteric effects in cyclophilin mutants may be explained by changes in nano-microsecond time scale motions P Wapeesittipan, ASJS Mey, MD Walkinshaw, J Michel Communications Chemistry 2 (1), 41, 2019 | 28* | 2019 |
| Analytical methods for structural ensembles and dynamics of intrinsically disordered proteins M Schor, ASJS Mey, CE MacPhee Biophysical reviews 8, 429-439, 2016 | 25 | 2016 |
| Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A J Juárez-Jiménez, AA Gupta, G Karunanithy, ASJS Mey, C Georgiou, ... Chemical Science 11 (10), 2670-2680, 2020 | 24 | 2020 |
Julien MichelProfessor of Biomolecular Simulation, University of EdinburghVerified email at ed.ac.uk
