| Year |
Citation |
Score |
| 2022 |
Badaoui M, Buigues PJ, Berta D, Mandana GM, Gu H, Földes T, Dickson CJ, Hornak V, Kato M, Molteni C, Parsons S, Rosta E. Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics. Journal of Chemical Theory and Computation. PMID 35195418 DOI: 10.1021/acs.jctc.1c00924 |
0.481 |
|
| 2021 |
Mateeva T, Klähn M, Rosta E. Structural Dynamics and Catalytic Mechanism of ATP13A2 (PARK9) from Simulations. The Journal of Physical Chemistry. B. 125: 11835-11847. PMID 34676749 DOI: 10.1021/acs.jpcb.1c05337 |
0.305 |
|
| 2020 |
Kells A, Koskin V, Rosta E, Annibale A. Correlation functions, mean first passage times, and the Kemeny constant. The Journal of Chemical Physics. 152: 104108. PMID 32171226 DOI: 10.1063/1.5143504 |
0.313 |
|
| 2020 |
Faizi F, Deligiannidis G, Rosta E. Efficient Irreversible Monte Carlo Samplers. Journal of Chemical Theory and Computation. PMID 32097548 DOI: 10.1021/Acs.Jctc.9B01135 |
0.303 |
|
| 2020 |
Berta D, Buigues PJ, Badaoui M, Rosta E. Cations in motion: QM/MM studies of the dynamic and electrostatic roles of H and Mg ions in enzyme reactions. Current Opinion in Structural Biology. 61: 198-206. PMID 32065923 DOI: 10.1016/J.Sbi.2020.01.002 |
0.401 |
|
| 2020 |
Wagner A, Ly KH, Heidary N, Szabó I, Földes T, Assaf KI, Barrow SJ, Sokołowski K, Al-Hada M, Kornienko N, Kuehnel MF, Rosta E, Zebger I, Nau WM, Scherman OA, et al. Host-Guest Chemistry Meets Electrocatalysis: Cucurbit[6]uril on a Au Surface as a Hybrid System in CO Reduction. Acs Catalysis. 10: 751-761. PMID 31929948 DOI: 10.1021/Acscatal.9B04221 |
0.333 |
|
| 2019 |
Pereverzev AY, Koczor-Benda Z, Saparbaev E, Kopysov VN, Rosta E, Boyarkin OV. Spectroscopic Evidence for Peptide-Bond-Selective Ultraviolet Photodissociation. The Journal of Physical Chemistry Letters. 206-209. PMID 31846339 DOI: 10.1021/Acs.Jpclett.9B03221 |
0.314 |
|
| 2019 |
Fanelli R, Berta D, Foldes T, Rosta E, Atkinson RA, Hofmann HJ, Shankland K, Cobb AJA. Organocatalytic Access to a cis-Cyclopentyl-γ-amino Acid: An Intriguing Model of Selectivity and Formation of a Stable 10/12-Helix from the Corresponding γ/α-Peptide. Journal of the American Chemical Society. PMID 31820966 DOI: 10.1021/Jacs.9B10861 |
0.301 |
|
| 2019 |
Olesińska M, Wu G, Gómez-Coca S, Antón-García D, Szabó I, Rosta E, Scherman OA. Modular supramolecular dimerization of optically tunable extended aryl viologens. Chemical Science. 10: 8806-8811. PMID 31803453 DOI: 10.1039/C9Sc03057C |
0.317 |
|
| 2019 |
Noé F, Rosta E. Markov Models of Molecular Kinetics. The Journal of Chemical Physics. 151: 190401. PMID 31757166 DOI: 10.1063/1.5134029 |
0.31 |
|
| 2019 |
Kells A, Mihálka ZÉ, Annibale A, Rosta E. Mean first passage times in variational coarse graining using Markov state models. The Journal of Chemical Physics. 150: 134107. PMID 30954057 DOI: 10.1063/1.5083924 |
0.319 |
|
| 2018 |
Carnegie C, Griffiths JP, de Nijs B, Readman C, Chikkaraddy R, Deacon WD, Zhang Y, Szabo I, Rosta E, Aizpurua J, Baumberg JJ. Room-Temperature Optical Picocavities Below 1nm Accessing Single-Atom Geometries. The Journal of Physical Chemistry Letters. PMID 30525662 DOI: 10.1021/Acs.Jpclett.8B03466 |
0.325 |
|
| 2018 |
Pan X, Rosta E, Shao Y. Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations. Molecules (Basel, Switzerland). 23. PMID 30274290 DOI: 10.3390/Molecules23102500 |
0.329 |
|
| 2018 |
Badaoui M, Kells A, Molteni C, Dickson CJ, Hornak V, Rosta E. Calculating Kinetic Rates and Membrane Permeability from Biased Simulation. The Journal of Physical Chemistry. B. PMID 30247032 DOI: 10.1021/Acs.Jpcb.8B07442 |
0.349 |
|
| 2018 |
Kells A, Annibale A, Rosta E. Limiting relaxation times from Markov state models. The Journal of Chemical Physics. 149: 072324. PMID 30134666 DOI: 10.1063/1.5027203 |
0.351 |
|
| 2018 |
Mueller JW, Idkowiak J, Gesteira TF, Vallet C, Hardman R, van den Boom J, Dhir V, Knauer SK, Rosta E, Arlt W. Human DHEA sulfation requires direct interaction between PAPS synthase 2 and DHEA sulfotransferase SULT2A1. The Journal of Biological Chemistry. PMID 29743239 DOI: 10.1074/Jbc.Ra118.002248 |
0.313 |
|
| 2018 |
Huggins DJ, Biggin PC, Dämgen MA, Essex JW, Harris SA, Henchman RH, Khalid S, Kuzmanic A, Laughton CA, Michel J, Mulholland AJ, Rosta E, Sansom MSP, van der Kamp MW. Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity Wiley Interdisciplinary Reviews: Computational Molecular Science. 9: e1393. DOI: 10.1002/Wcms.1393 |
0.392 |
|
| 2017 |
Sharma V, Jambrina PG, Kaukonen M, Rosta E, Rich PR. Insights into functions of the H channel of cytochrome c oxidase from atomistic molecular dynamics simulations. Proceedings of the National Academy of Sciences of the United States of America. PMID 29133387 DOI: 10.1073/Pnas.1708628114 |
0.323 |
|
| 2017 |
Stelzl LS, Kells A, Rosta E, Hummer G. Dynamic Histogram Analysis to Determine Free Energies and Rates from Biased Simulations. Journal of Chemical Theory and Computation. PMID 29059525 DOI: 10.1016/J.Bpj.2017.11.3047 |
0.576 |
|
| 2017 |
Leahy CT, Kells A, Hummer G, Buchete NV, Rosta E. Peptide dimerization-dissociation rates from replica exchange molecular dynamics. The Journal of Chemical Physics. 147: 152725. PMID 29055328 DOI: 10.1063/1.5004774 |
0.552 |
|
| 2017 |
Palma A, Artelsmair M, Wu G, Lu X, Barrow SJ, Uddin N, Rosta E, Masson E, Scherman OA. Cucurbit[7]uril as a Supramolecular Artificial Enzyme for Diels-Alder Reactions. Angewandte Chemie (International Ed. in English). PMID 29048713 DOI: 10.1002/Anie.201706487 |
0.332 |
|
| 2017 |
Martini L, Kells A, Covino R, Hummer G, Buchete N, Rosta E. Variational Identification of Markovian Transition States Physical Review X. 7. DOI: 10.1103/Physrevx.7.031060 |
0.572 |
|
| 2017 |
Saura P, Suardíaz R, Masgrau L, González-Lafont À, Rosta E, Lluch JM. Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase Acs Catalysis. 7: 4854-4866. DOI: 10.1021/Acscatal.7B00842 |
0.377 |
|
| 2016 |
Ryan ST, Del Barrio J, Suardíaz R, Ryan DF, Rosta E, Scherman OA. A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation. Angewandte Chemie (International Ed. in English). PMID 27791303 DOI: 10.1002/Anie.201607693 |
0.696 |
|
| 2016 |
Nagy GN, Suardiaz R, Lopata A, Ozohanics O, Vékey K, Brooks BR, Leveles I, Toth J, Vertessy BG, Rosta E. Structural Characterization of Arginine Fingers: Identification of an Arginine Finger for the Pyrophosphatase dUTPases. Journal of the American Chemical Society. PMID 27740761 DOI: 10.1021/Jacs.6B09012 |
0.702 |
|
| 2016 |
Sánchez-Sanz G, Tywoniuk B, Matallanas D, Romano D, Nguyen LK, Kholodenko BN, Rosta E, Kolch W, Buchete NV. SARAH Domain-Mediated MST2-RASSF Dimeric Interactions. Plos Computational Biology. 12: e1005051. PMID 27716844 DOI: 10.1371/Journal.Pcbi.1005051 |
0.303 |
|
| 2016 |
Leahy CT, Murphy RD, Hummer G, Rosta E, Buchete NV. Coarse Master Equations for Binding Kinetics of Amyloid Peptide Dimers. The Journal of Physical Chemistry Letters. PMID 27323250 DOI: 10.1021/Acs.Jpclett.6B00518 |
0.541 |
|
| 2016 |
Chikkaraddy R, de Nijs B, Benz F, Barrow SJ, Scherman OA, Rosta E, Demetriadou A, Fox P, Hess O, Baumberg JJ. Single-molecule strong coupling at room temperature in plasmonic nanocavities. Nature. PMID 27296227 DOI: 10.1038/Nature17974 |
0.308 |
|
| 2016 |
Suardiaz R, Garcia Jambrina P, Masgrau L, González-Lafont À, Rosta E, Lluch JM. Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation. Journal of Chemical Theory and Computation. PMID 26918937 DOI: 10.1021/Acs.Jctc.5B01236 |
0.737 |
|
| 2016 |
Hamdan L, Abdel-Maksoud K, Radia R, Boodram J, Man KY, McGregor I, Munteanu C, Muthu K, Poddar J, Roberts J, Sadler S, Siddiqi N, Tam S, Andreou A, Scherman OA, ... Rosta E, et al. Deviation from the anti‑Markovnikov rule: a computational study of the regio‑ and stereoselectivity of diene hydroboration reactions Theoretical Chemistry Accounts. 135: 13. DOI: 10.1007/S00214-015-1768-6 |
0.381 |
|
| 2015 |
Jambrina PG, Rauch N, Pilkington R, Rybakova K, Nguyen LK, Kholodenko BN, Buchete NV, Kolch W, Rosta E. Phosphorylation of RAF Kinase Dimers Drives Conformational Changes that Facilitate Transactivation. Angewandte Chemie (International Ed. in English). PMID 26644280 DOI: 10.1002/Anie.201509272 |
0.306 |
|
| 2015 |
Rosta E, Hummer G. Free Energies from Dynamic Weighted Histogram Analysis Using Unbiased Markov State Model. Journal of Chemical Theory and Computation. 11: 276-85. PMID 26574225 DOI: 10.1021/Ct500719P |
0.589 |
|
| 2015 |
Zheng L, Sonzini S, Ambarwati M, Rosta E, Scherman OA, Herrmann A. Turning Cucurbit[8]uril into a Supramolecular Nanoreactor for Asymmetric Catalysis. Angewandte Chemie (International Ed. in English). PMID 26383272 DOI: 10.1002/Anie.201505628 |
0.345 |
|
| 2015 |
Lopata A, Jambrina PG, Sharma PK, Brooks BR, Toth J, Vertessy BG, Rosta E. Mutations decouple proton transfer from phosphate cleavage in the dutpase catalytic reaction Acs Catalysis. 5: 3225-3237. DOI: 10.1021/Cs502087F |
0.576 |
|
| 2014 |
Wu H, Mey AS, Rosta E, Noé F. Statistically optimal analysis of state-discretized trajectory data from multiple thermodynamic states. The Journal of Chemical Physics. 141: 214106. PMID 25481128 DOI: 10.1063/1.4902240 |
0.324 |
|
| 2014 |
Bui S, von Stetten D, Jambrina PG, Prangé T, Colloc'h N, de Sanctis D, Royant A, Rosta E, Steiner RA. Direct evidence for a peroxide intermediate and a reactive enzyme-substrate-dioxygen configuration in a cofactor-free oxidase. Angewandte Chemie (International Ed. in English). 53: 13710-4. PMID 25314114 DOI: 10.1002/Anie.201405485 |
0.354 |
|
| 2014 |
Rosta E, Yang W, Hummer G. Calcium inhibition of ribonuclease H1 two-metal ion catalysis. Journal of the American Chemical Society. 136: 3137-44. PMID 24499076 DOI: 10.1021/Ja411408X |
0.505 |
|
| 2014 |
Ganguly A, Thaplyal P, Rosta E, Bevilacqua PC, Hammes-Schiffer S. Quantum mechanical/molecular mechanical free energy simulations of the self-cleavage reaction in the hepatitis delta virus ribozyme. Journal of the American Chemical Society. 136: 1483-96. PMID 24383543 DOI: 10.1021/Ja4104217 |
0.376 |
|
| 2013 |
Barabás O, Németh V, Bodor A, Perczel A, Rosta E, Kele Z, Zagyva I, Szabadka Z, Grolmusz VI, Wilmanns M, Vértessy BG. Catalytic mechanism of α-phosphate attack in dUTPase is revealed by X-ray crystallographic snapshots of distinct intermediates, 31P-NMR spectroscopy and reaction path modelling. Nucleic Acids Research. 41: 10542-55. PMID 23982515 DOI: 10.1093/Nar/Gkt756 |
0.372 |
|
| 2012 |
Rosta E, Warshel A. On the Origins of the Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in S(N)2 Reactions. Journal of Chemical Theory and Computation. 8: 3574-3585. PMID 23329895 DOI: 10.1021/Ct2009329 |
0.56 |
|
| 2012 |
Lans I, Medina M, Rosta E, Hummer G, Garcia-Viloca M, Lluch JM, González-Lafont À. Theoretical study of the mechanism of the hydride transfer between ferredoxin-NADP+ reductase and NADP+: the role of Tyr303. Journal of the American Chemical Society. 134: 20544-53. PMID 23181670 DOI: 10.1021/Ja310331V |
0.576 |
|
| 2011 |
Rosta E, Nowotny M, Yang W, Hummer G. Catalytic mechanism of RNA backbone cleavage by ribonuclease H from quantum mechanics/molecular mechanics simulations. Journal of the American Chemical Society. 133: 8934-41. PMID 21539371 DOI: 10.1021/Ja200173A |
0.571 |
|
| 2011 |
Rosta E, Hummer G. Kinetic Models of Enhanced Sampling Methods Biophysical Journal. 100: 210a. DOI: 10.1016/J.Bpj.2010.12.1358 |
0.548 |
|
| 2010 |
Rosta E, Hummer G. Error and efficiency of simulated tempering simulations. The Journal of Chemical Physics. 132: 034102. PMID 20095723 DOI: 10.1063/1.3290767 |
0.526 |
|
| 2009 |
Rosta E, Buchete NV, Hummer G. Thermostat artifacts in replica exchange molecular dynamics simulations. Journal of Chemical Theory and Computation. 5: 1393-1399. PMID 20046980 DOI: 10.1021/Ct800557H |
0.558 |
|
| 2009 |
Rosta E, Hummer G. Error and efficiency of replica exchange molecular dynamics simulations. The Journal of Chemical Physics. 131: 165102. PMID 19894977 DOI: 10.1063/1.3249608 |
0.547 |
|
| 2009 |
Kamerlin SC, Cao J, Rosta E, Warshel A. On unjustifiably misrepresenting the EVB approach while simultaneously adopting it. The Journal of Physical Chemistry. B. 113: 10905-15. PMID 19606825 DOI: 10.1021/Jp901709F |
0.688 |
|
| 2009 |
Rosta E, Woodcock HL, Brooks BR, Hummer G. Artificial reaction coordinate "tunneling" in free-energy calculations: the catalytic reaction of RNase H. Journal of Computational Chemistry. 30: 1634-41. PMID 19462398 DOI: 10.1002/Jcc.21312 |
0.584 |
|
| 2009 |
Rosta E, Woodcock HL, Brooks BR, Hummer G. Artificial Reaction Coordinate “Tunneling” In Free Energy Calculations: Nucleic Acid Cleavage By Ribonuclease-H Biophysical Journal. 96: 573a. DOI: 10.1016/J.Bpj.2008.12.3750 |
0.58 |
|
| 2008 |
Rosta E, Haranczyk M, Chu ZT, Warshel A. Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distribution. The Journal of Physical Chemistry. B. 112: 5680-92. PMID 18412414 DOI: 10.1021/Jp711496Y |
0.573 |
|
| 2008 |
Rosta E, Kamerlin SC, Warshel A. On the interpretation of the observed linear free energy relationship in phosphate hydrolysis: a thorough computational study of phosphate diester hydrolysis in solution. Biochemistry. 47: 3725-35. PMID 18307312 DOI: 10.1021/Bi702106M |
0.711 |
|
| 2006 |
Klähn M, Rosta E, Warshel A. On the mechanism of hydrolysis of phosphate monoesters dianions in solutions and proteins. Journal of the American Chemical Society. 128: 15310-23. PMID 17117884 DOI: 10.1021/Ja065470T |
0.569 |
|
| 2006 |
Hong G, Rosta E, Warshel A. Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases. The Journal of Physical Chemistry. B. 110: 19570-4. PMID 17004821 DOI: 10.1021/Jp0625199 |
0.534 |
|
| 2006 |
Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Rosta E, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A |
0.522 |
|
| 2006 |
Rosta E, Klähn M, Warshel A. Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions. The Journal of Physical Chemistry. B. 110: 2934-41. PMID 16471904 DOI: 10.1021/Jp057109J |
0.58 |
|
| 2005 |
Klähn M, Braun-Sand S, Rosta E, Warshel A. On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions. The Journal of Physical Chemistry. B. 109: 15645-50. PMID 16852982 DOI: 10.1021/Jp0521757 |
0.577 |
|
| 2000 |
Rosta E, Surjän PR. Interaction of chemical bonds. V Perturbative corrections to geminal-type wave functions International Journal of Quantum Chemistry. 80: 96-104. DOI: 10.1002/1097-461X(2000)80:2<96::Aid-Qua4>3.0.Co;2-8 |
0.301 |
|
| 1999 |
Sztáray B, Rosta E, Böcskey Z, Szepes L. Geometry and electronic structure of bis(tetrahydridoborato)bis(cyclopentadienyl)zirconium(IV) Journal of Organometallic Chemistry. 582: 267-272. DOI: 10.1016/S0022-328X(99)00062-5 |
0.335 |
|
| Low-probability matches (unlikely to be authored by this person) |
| 1999 |
Ángyán JG, Rosta E, Surján PR. Covalent bond orders and atomic valences from correlated wavefunctions Chemical Physics Letters. 299: 1-8. DOI: 10.1016/S0009-2614(98)01255-X |
0.299 |
|
| 2015 |
Sánchez-Sanz G, Matallanas D, Nguyen LK, Kholodenko BN, Rosta E, Kolch W, Buchete NV. MST2-RASSF protein-protein interactions through SARAH domains. Briefings in Bioinformatics. PMID 26443615 DOI: 10.1093/Bib/Bbv070 |
0.296 |
|
| 2019 |
Wu G, Szabó I, Rosta E, Scherman OA. Cucurbit[8]uril-mediated pseudo[2,3]rotaxanes. Chemical Communications (Cambridge, England). 55: 13227-13230. PMID 31631210 DOI: 10.1039/C9Cc07144J |
0.291 |
|
| 2002 |
Rosta E, Surján PR. Two-body zeroth order Hamiltonians in multireference perturbation theory: The APSG reference state Journal of Chemical Physics. 116: 878-890. DOI: 10.1063/1.1427918 |
0.29 |
|
| 2014 |
Jambrina PG, Bohuszewicz O, Buchete NV, Kolch W, Rosta E. Molecular mechanisms of asymmetric RAF dimer activation. Biochemical Society Transactions. 42: 784-90. PMID 25109958 DOI: 10.1042/Bst20140025 |
0.286 |
|
| 2020 |
Jenkins K, Mateeva T, Szabó I, Melnik A, Picotti P, Csikász-Nagy A, Rosta E. Combining data integration and molecular dynamics for target identification in α-Synuclein-aggregating neurodegenerative diseases: Structural insights on Synaptojanin-1 (Synj1). Computational and Structural Biotechnology Journal. 18: 1032-1042. PMID 32419904 DOI: 10.1016/J.Csbj.2020.04.010 |
0.284 |
|
| 2016 |
Del Barrio J, Ryan ST, Jambrina PG, Rosta E, Scherman OA. Light-regulated Molecular Trafficking in a Synthetic Water-soluble Host. Journal of the American Chemical Society. PMID 26876686 DOI: 10.1021/Jacs.5B11642 |
0.283 |
|
| 2016 |
Ryan STJ, del Barrio J, Suardíaz R, Ryan DF, Rosta E, Scherman OA. Inside Cover: A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation (Angew. Chem. Int. Ed. 52/2016) Angewandte Chemie International Edition. 55: 15932-15932. DOI: 10.1002/Anie.201611808 |
0.283 |
|
| 2020 |
Faulkner M, Szabó I, Weetman SL, Sicard F, Huber RG, Bond PJ, Rosta E, Liu LN. Molecular simulations unravel the molecular principles that mediate selective permeability of carboxysome shell protein. Scientific Reports. 10: 17501. PMID 33060756 DOI: 10.1038/s41598-020-74536-5 |
0.282 |
|
| 2020 |
Cook NJ, Li W, Berta D, Badaoui M, Ballandras-Colas A, Nans A, Kotecha A, Rosta E, Engelman AN, Cherepanov P. Structural basis of second-generation HIV integrase inhibitor action and viral resistance. Science (New York, N.Y.). PMID 32001525 DOI: 10.1126/Science.Aay4919 |
0.281 |
|
| 2013 |
Pesnot T, Tedaldi LM, Jambrina PG, Rosta E, Wagner GK. Exploring the role of the 5-substituent for the intrinsic fluorescence of 5-aryl and 5-heteroaryl uracil nucleotides: a systematic study. Organic & Biomolecular Chemistry. 11: 6357-71. PMID 23945704 DOI: 10.1039/C3Ob40485D |
0.278 |
|
| 2016 |
Ryan STJ, del Barrio J, Suardíaz R, Ryan DF, Rosta E, Scherman OA. Innentitelbild: A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation (Angew. Chem. 52/2016) Angewandte Chemie. 128: 16164-16164. DOI: 10.1002/Ange.201611808 |
0.278 |
|
| 2023 |
Koczor-Benda Z, Mateeva T, Rosta E. Direct Calculation of Electron Transfer Rates with the Binless Dynamic Histogram Analysis Method. The Journal of Physical Chemistry Letters. 14: 9935-9942. PMID 37903301 DOI: 10.1021/acs.jpclett.3c02624 |
0.276 |
|
| 2019 |
de Nijs B, Carnegie C, Szabo I, Grys DB, Chikkaraddy R, Kamp M, Barrow SJ, Readman C, Kleemann ME, Scherman OA, Rosta E, Baumberg JJ. Inhibiting Analyte Theft in SERS Substrates: sub-Nanomolar Quantitative Drug Detection. Acs Sensors. PMID 31565921 DOI: 10.1021/Acssensors.9B01484 |
0.274 |
|
| 2019 |
Readman C, de Nijs B, Szabo I, Demetriadou A, Greenhalgh RD, Durkan C, Rosta E, Scherman O, Baumberg JJ. Anomalously large spectral shifts near the quantum tunnelling limit in plasmonic rulers with subatomic resolution. Nano Letters. PMID 30726095 DOI: 10.1021/Acs.Nanolett.9B00199 |
0.271 |
|
| 2020 |
Berta D, Szabó I, Scherman OA, Rosta E. Toward Understanding CB[7]-Based Supramolecular Diels-Alder Catalysis. Frontiers in Chemistry. 8: 587084. PMID 33240848 DOI: 10.3389/fchem.2020.587084 |
0.266 |
|
| 2021 |
Sicard F, Koskin V, Annibale A, Rosta E. Position-Dependent Diffusion from Biased Simulations and Markov State Model Analysis. Journal of Chemical Theory and Computation. PMID 33728916 DOI: 10.1021/acs.jctc.0c01151 |
0.265 |
|
| 2015 |
Andreou A, Leskes M, Jambrina PG, Tustin GJ, Grey CP, Rosta E, Scherman OA. Divergence from the classical hydroboration reactivity; boron containing materials through a hydroboration cascade of small cyclic dienes. Chemical Science. 6: 6262-6269. PMID 30090245 DOI: 10.1039/C4Sc02729A |
0.264 |
|
| 2017 |
de Nijs B, Kamp M, Szabó I, Barrow SJ, Benz F, Wu G, Carnegie C, Chikkaraddy R, Wang W, Deacon WM, Rosta E, Baumberg JJ, Scherman OA. Smart supramolecular sensing with cucurbit[n]urils: probing hydrogen bonding with SERS. Faraday Discussions. PMID 28932831 DOI: 10.1039/C7Fd00147A |
0.263 |
|
| 2020 |
Wu G, Bae YJ, Olesińska M, Antón-García D, Szabó I, Rosta E, Wasielewski MR, Scherman OA. Controlling the structure and photophysics of fluorophore dimers using multiple cucurbit[8]uril clampings Chemical Science. 11: 812-825. DOI: 10.1039/C9Sc04587B |
0.262 |
|
| 2019 |
Pereverzev AY, Szabó I, Kopysov VN, Rosta E, Boyarkin OV. Gas-phase structures reflect the pain-relief potency of enkephalin peptides. Physical Chemistry Chemical Physics : Pccp. PMID 31579899 DOI: 10.1039/C9Cp04098F |
0.26 |
|
| 2020 |
Ojambati OS, Deacon WM, Chikkaraddy R, Readman C, Lin Q, Koczor-Benda Z, Rosta E, Scherman OA, Baumberg JJ. Breaking the Selection Rules of Spin-Forbidden Molecular Absorption in Plasmonic Nanocavities Acs Photonics. 7: 2337-2342. DOI: 10.1021/Acsphotonics.0C00732 |
0.258 |
|
| 2021 |
McGregor L, Földes T, Bui S, Moulin M, Coquelle N, Blakeley MP, Rosta E, Steiner RA. Joint neutron/X-ray crystal structure of a mechanistically relevant complex of perdeuterated urate oxidase and simulations provide insight into the hydration step of catalysis. Iucrj. 8: 46-59. PMID 33520242 DOI: 10.1107/S2052252520013615 |
0.247 |
|
| 2018 |
Rukhlenko OS, Khorsand F, Krstic A, Rozanc J, Alexopoulos LG, Rauch N, Erickson KE, Hlavacek WS, Posner RG, Gómez-Coca S, Rosta E, Fitzgibbon C, Matallanas D, Rauch J, Kolch W, et al. Dissecting RAF Inhibitor Resistance by Structure-based Modeling Reveals Ways to Overcome Oncogenic RAS Signaling. Cell Systems. PMID 30007540 DOI: 10.1016/J.Cels.2018.06.002 |
0.244 |
|
| 2017 |
McCune JA, Rosta E, Scherman OA. Modulating the oxidation of cucurbit[n]urils. Organic & Biomolecular Chemistry. PMID 28074946 DOI: 10.1039/C6Ob02594C |
0.241 |
|
| 2017 |
Di Martino G, Turek VA, Lombardi A, Szabo I, de Nijs B, Kuhn A, Rosta E, Baumberg JJ. Tracking nano-electrochemistry using individual plasmonic nanocavities. Nano Letters. PMID 28686457 DOI: 10.1021/Acs.Nanolett.7B01676 |
0.239 |
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| 2021 |
Berta D, Badaoui M, Martino SA, Buigues PJ, Pisliakov AV, Elghobashi-Meinhardt N, Wells G, Harris SA, Frezza E, Rosta E. Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor design. Chemical Science. 12: 13492-13505. PMID 34777769 DOI: 10.1039/d1sc02775a |
0.233 |
|
| 2020 |
Faizi F, Buigues PJ, Deligiannidis G, Rosta E. Simulated tempering with irreversible Gibbs sampling techniques. The Journal of Chemical Physics. 153: 214111. PMID 33291930 DOI: 10.1063/5.0025775 |
0.23 |
|
| 2015 |
Zheng L, Sonzini S, Ambarwati M, Rosta E, Scherman OA, Herrmann A. Turning Cucurbit[8]uril into a Supramolecular Nanoreactor for Asymmetric Catalysis. Angewandte Chemie (Weinheim An Der Bergstrasse, Germany). 127: 13199-13203. PMID 27478269 DOI: 10.1002/ange.201505628 |
0.22 |
|
| 2022 |
Lin Q, Hu S, Földes T, Huang J, Wright D, Griffiths J, Elliott E, de Nijs B, Rosta E, Baumberg JJ. Optical suppression of energy barriers in single molecule-metal binding. Science Advances. 8: eabp9285. PMID 35749500 DOI: 10.1126/sciadv.abp9285 |
0.206 |
|
| 2007 |
Bonaiuto J, Rosta E, Arbib M. Extending the mirror neuron system model, I: Audible actions and invisible grasps Biological Cybernetics. 96: 9-38. PMID 17028884 DOI: 10.1007/S00422-006-0110-8 |
0.203 |
|
| 2019 |
Wu G, Bae YJ, Olesińska M, Antón-García D, Szabó I, Rosta E, Wasielewski MR, Scherman OA. Controlling the structure and photophysics of fluorophore dimers using multiple cucurbit[8]uril clampings. Chemical Science. 11: 812-825. PMID 34123057 DOI: 10.1039/c9sc04587b |
0.192 |
|
| 2021 |
Griffiths J, Földes T, de Nijs B, Chikkaraddy R, Wright D, Deacon WM, Berta D, Readman C, Grys DB, Rosta E, Baumberg JJ. Resolving sub-angstrom ambient motion through reconstruction from vibrational spectra. Nature Communications. 12: 6759. PMID 34799553 DOI: 10.1038/s41467-021-26898-1 |
0.19 |
|
| 2020 |
Kos D, Di Martino G, Boehmke A, de Nijs B, Berta D, Földes T, Sangtarash S, Rosta E, Sadeghi H, Baumberg JJ. Optical probes of molecules as nano-mechanical switches. Nature Communications. 11: 5905. PMID 33219231 DOI: 10.1038/s41467-020-19703-y |
0.179 |
|
| 2023 |
Buigues PJ, Gehrke S, Badaoui M, Dudas B, Mandana G, Qi T, Bottegoni G, Rosta E. Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 Receptor. Journal of Chemical Theory and Computation. PMID 37458730 DOI: 10.1021/acs.jctc.3c00023 |
0.178 |
|
| 2021 |
Pan X, Nam K, Epifanovsky E, Simmonett AC, Rosta E, Shao Y. A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations. The Journal of Chemical Physics. 154: 024115. PMID 33445891 DOI: 10.1063/5.0038120 |
0.168 |
|
| 2023 |
Di Mino C, Seel AG, Clancy AJ, Headen TF, Földes T, Rosta E, Sella A, Skipper NT. Strong structuring arising from weak cooperative O-H···π and C-H···O hydrogen bonding in benzene-methanol solution. Nature Communications. 14: 5900. PMID 37736749 DOI: 10.1038/s41467-023-41451-y |
0.161 |
|
| 2023 |
Berta D, Gehrke S, Nyíri K, Vértessy BG, Rosta E. Mechanism-Based Redesign of GAP to Activate Oncogenic Ras. Journal of the American Chemical Society. PMID 37682266 DOI: 10.1021/jacs.3c04330 |
0.154 |
|
| 2021 |
Sokołowski K, Huang J, Földes T, McCune JA, Xu DD, de Nijs B, Chikkaraddy R, Collins SM, Rosta E, Baumberg JJ, Scherman OA. Nanoparticle surfactants for kinetically arrested photoactive assemblies to track light-induced electron transfer. Nature Nanotechnology. PMID 34475556 DOI: 10.1038/s41565-021-00949-6 |
0.151 |
|
| 2022 |
Mueller NS, Arul R, Jakob LA, Blunt MO, Földes T, Rosta E, Baumberg JJ. Collective Mid-Infrared Vibrations in Surface-Enhanced Raman Scattering. Nano Letters. PMID 36037474 DOI: 10.1021/acs.nanolett.2c02806 |
0.147 |
|
| 2021 |
Topf M, Rosta E, Bowman GR, Bonomi M. Editorial: Experiments and Simulations: A to Unravel Biological Function. Frontiers in Molecular Biosciences. 8: 799406. PMID 34912853 DOI: 10.3389/fmolb.2021.799406 |
0.129 |
|
| 2022 |
Koczor-Benda Z, Roelli P, Galland C, Rosta E. Molecular Vibration Explorer: an Online Database and Toolbox for Surface-Enhanced Frequency Conversion and Infrared and Raman Spectroscopy. The Journal of Physical Chemistry. A. PMID 35792893 DOI: 10.1021/acs.jpca.2c03700 |
0.128 |
|
| 2023 |
Kolch W, Berta D, Rosta E. Dynamic regulation of RAS and RAS signaling. The Biochemical Journal. 480: 1-23. PMID 36607281 DOI: 10.1042/BCJ20220234 |
0.107 |
|
| 2023 |
Niihori M, Földes T, Readman CA, Arul R, Grys DB, Nijs B, Rosta E, Baumberg JJ. SERS Sensing of Dopamine with Fe(III)-Sensitized Nanogaps in Recleanable AuNP Monolayer Films. Small (Weinheim An Der Bergstrasse, Germany). e2302531. PMID 37605460 DOI: 10.1002/smll.202302531 |
0.102 |
|
| 2023 |
Koskin V, Kells A, Clayton J, Hartmann AK, Annibale A, Rosta E. Variational kinetic clustering of complex networks. The Journal of Chemical Physics. 158: 104112. PMID 36922127 DOI: 10.1063/5.0105099 |
0.102 |
|
| 2015 |
Andreou A, Leskes M, Jambrina PG, Tustin GJ, Grey CP, Rosta E, Scherman OA. Divergence from the classical hydroboration reactivity; boron containing materials through a hydroboration cascade of small cyclic dienes Chemical Science. 6: 6262-6269. DOI: 10.1039/c4sc02729a |
0.083 |
|
| 2021 |
Xomalis A, Zheng X, Chikkaraddy R, Koczor-Benda Z, Miele E, Rosta E, Vandenbosch GAE, Martínez A, Baumberg JJ. Detecting mid-infrared light by molecular frequency upconversion in dual-wavelength nanoantennas. Science (New York, N.Y.). 374: 1268-1271. PMID 34855505 DOI: 10.1126/science.abk2593 |
0.075 |
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| 2022 |
Peng J, Lin Q, Földes T, Jeong HH, Xiong Y, Pitsalidis C, Malliaras GG, Rosta E, Baumberg JJ. Spectro-Electrochemistry of Conductive Polymers Using Plasmonics to Reveal Doping Mechanisms. Acs Nano. PMID 36468680 DOI: 10.1021/acsnano.2c09081 |
0.064 |
|
| 2012 |
Rosta E, Almási Z, Karácsony I, Konkolÿ Thege B, Hegedűs K. [Health behavior of medical students. Introduction of mental hygienic skills in the medical education in Hungary]. Orvosi Hetilap. 153: 1153-7. PMID 22805041 DOI: 10.1556/OH.2012.29374 |
0.01 |
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