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Antonia S J S Mey
Antonia S J S Mey
Senior Lecturer at the University of Edinburgh
Bestätigte E-Mail-Adresse bei ed.ac.uk - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
3232014
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
2302020
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
1652020
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
1642012
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
1032014
Dynamic properties of force fields
F Vitalini, ASJS Mey, F Noé, BG Keller
The Journal of Chemical Physics 142 (8), 2015
962015
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
642014
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
552022
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
452020
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
452019
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
432021
Rare-event trajectory ensemble analysis reveals metastable dynamical phases in lattice proteins
ASJS Mey, PL Geissler, JP Garrahan
Phys Rev E 89, 032109, 2014
412014
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
392017
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
382016
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
362015
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
322016
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
312018
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
242016
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
222020
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