Articles with public access mandates - Edina RostaLearn more
Not available anywhere: 6
Free energies from dynamic weighted histogram analysis using unbiased Markov state model
E Rosta, G Hummer
Journal of chemical theory and computation 11 (1), 276-285, 2015
Mandates: UK Engineering and Physical Sciences Research Council
Dynamic histogram analysis to determine free energies and rates from biased simulations
LS Stelzl, A Kells, E Rosta, G Hummer
Journal of chemical theory and computation 13 (12), 6328-6342, 2017
Mandates: German Research Foundation, UK Engineering and Physical Sciences Research …
Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin–NADP+ Reductase and NADP+: The Role of Tyr303
I Lans, M Medina, E Rosta, G Hummer, M Garcia-Viloca, JM Lluch, ...
Journal of the American Chemical Society 134 (50), 20544-20553, 2012
Mandates: Government of Spain
Cations in motion: QM/MM studies of the dynamic and electrostatic roles of H+ and Mg2+ ions in enzyme reactions
D Berta, PJ Buigues, M Badaoui, E Rosta
Current Opinion in Structural Biology 61, 198-206, 2020
Mandates: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
Exploring the role of the 5-substituent for the intrinsic fluorescence of 5-aryl and 5-heteroaryl uracil nucleotides: A systematic study
T Pesnot, LM Tedaldi, PG Jambrina, E Rosta, GK Wagner
Organic & Biomolecular Chemistry 11 (37), 6357-6371, 2013
Mandates: UK Engineering and Physical Sciences Research Council, UK Medical Research …
Modulating the oxidation of cucurbit [n] urils
JA McCune, E Rosta, OA Scherman
Organic & Biomolecular Chemistry 15 (4), 998-1005, 2017
Mandates: UK Engineering and Physical Sciences Research Council
Available somewhere: 88
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
Mandates: US Department of Energy, US National Institutes of Health
Single-molecule strong coupling at room temperature in plasmonic nanocavities
R Chikkaraddy, B De Nijs, F Benz, SJ Barrow, OA Scherman, E Rosta, ...
Nature 535 (7610), 127-130, 2016
Mandates: UK Engineering and Physical Sciences Research Council, European Commission
Catalytic mechanism of RNA backbone cleavage by ribonuclease H from quantum mechanics/molecular mechanics simulations
E Rosta, M Nowotny, W Yang, G Hummer
Journal of the American Chemical Society 133 (23), 8934-8941, 2011
Mandates: US National Institutes of Health
Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity
DJ Huggins, PC Biggin, MA Dämgen, JW Essex, SA Harris, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 9 (3), e1393, 2019
Mandates: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
Room-Temperature Optical Picocavities below 1 nm3 Accessing Single-Atom Geometries
C Carnegie, J Griffiths, B De Nijs, C Readman, R Chikkaraddy, ...
The Journal of Physical Chemistry Letters 9 (24), 7146-7151, 2018
Mandates: UK Engineering and Physical Sciences Research Council
Thermostat artifacts in replica exchange molecular dynamics simulations
E Rosta, NV Buchete, G Hummer
Journal of chemical theory and computation 5 (5), 1393-1399, 2009
Mandates: US National Institutes of Health
Cucurbit [7] uril as a supramolecular artificial enzyme for Diels–Alder reactions
A Palma, M Artelsmair, G Wu, X Lu, SJ Barrow, N Uddin, E Rosta, ...
Angewandte Chemie 129 (49), 15894-15898, 2017
Mandates: UK Engineering and Physical Sciences Research Council, European Commission
Artificial reaction coordinate “tunneling” in free‐energy calculations: The catalytic reaction of RNase H
E Rosta, HL Woodcock, BR Brooks, G Hummer
Journal of computational chemistry 30 (11), 1634-1641, 2009
Mandates: US National Institutes of Health
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
Mandates: German Research Foundation, European Commission
Error and efficiency of replica exchange molecular dynamics simulations
E Rosta, G Hummer
The Journal of chemical physics 131 (16), 2009
Mandates: US National Institutes of Health
Structural basis of second-generation HIV integrase inhibitor action and viral resistance
NJ Cook, W Li, D Berta, M Badaoui, A Ballandras-Colas, A Nans, ...
Science 367 (6479), 806-810, 2020
Mandates: US National Institutes of Health, Versus Arthritis, UK, Cancer Research UK …
Detecting mid-infrared light by molecular frequency upconversion in dual-wavelength nanoantennas
A Xomalis, X Zheng, R Chikkaraddy, Z Koczor-Benda, E Miele, E Rosta, ...
Science 374 (6572), 1268-1271, 2021
Mandates: Research Foundation (Flanders), UK Engineering and Physical Sciences …
Light-regulated molecular trafficking in a synthetic water-soluble host
J Del Barrio, STJ Ryan, PG Jambrina, E Rosta, OA Scherman
Journal of the American Chemical Society 138 (18), 5745-5748, 2016
Mandates: UK Engineering and Physical Sciences Research Council, European Commission
Turning cucurbit [8] uril into a supramolecular nanoreactor for asymmetric catalysis
L Zheng, S Sonzini, M Ambarwati, E Rosta, OA Scherman, A Herrmann
Angewandte Chemie International Edition 54 (44), 13007-13011, 2015
Mandates: US National Institutes of Health, UK Engineering and Physical Sciences …
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