| 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 |
|
| Show low-probability matches. |