Antonia S J S Mey
Antonia S J S Mey
Chancellor's Fellow at the University of Edinburgh
Bestätigte E-Mail-Adresse bei - Startseite
Zitiert von
Zitiert von
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
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
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), 12B629_1, 2014
Dynamic properties of force fields
F Vitalini, ASJS Mey, F Noé, BG Keller
The Journal of chemical physics 142 (8), 02B611_1, 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
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 (1), 61-70, 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
Rare-event trajectory ensemble analysis reveals metastable dynamical phases in lattice proteins
ASJS Mey, PL Geissler, JP Garrahan
Phys Rev E 89, 032109, 2014
Shedding light on the Dock–Lock mechanism in amyloid fibril growth using Markov State Models
M Schor, ASJS Mey, F Noé, CE MacPhee
The journal of physical chemistry letters 6 (6), 1076-1081, 2015
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
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 (1), 199-210, 2018
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
Sire molecular simulations framework
CJ Woods, A Mey, G Calabro, M Julien
Blinded predictions of distribution coefficients in the SAMPL5 challenge
S Bosisio, ASJS Mey, J Michel
Journal of computer-aided molecular design 30 (11), 1101-1114, 2016
BioSimSpace: An interoperable Python framework for biomolecular simulation
LO Hedges, ASJS Mey, CA Laughton, FL Gervasio, AJ Mulholland, ...
Journal of Open Source Software 4 (43), 1831, 2019
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), 1-9, 2019
Analytical methods for structural ensembles and dynamics of intrinsically disordered proteins
M Schor, ASJS Mey, CE MacPhee
Biophysical reviews 8 (4), 429-439, 2016
Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors
JM Granadino-Roldán, ASJS Mey, JJ Pérez González, S Bosisio, ...
PloS one 14 (3), e0213217, 2019
Best practices for alchemical free energy calculations
ASJS Mey, B Allen, HEB Macdonald, JD Chodera, M Kuhn, J Michel, ...
arXiv preprint arXiv:2008.03067, 2020
Thermodynamics of trajectories of the one-dimensional Ising model
ES Loscar, ASJS Mey, JP Garrahan
Journal of Statistical Mechanics: Theory and Experiment 2011 (12), P12011, 2011
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