- V Koskin, A Kells, J Clayton, A Hartmann, A Annibale, E Rosta, "Variational Kinetic Clustering of Complex Networks", The Journal of Chemical Physics, 10.1063/5.0105099, 2022
- J Peng, Q Lin, T Földes, HH Jeong, Y Xiong, C Pitsalidis, GG Malliaras, E Rosta, JJ Baumberg, "In-Situ Spectro-Electrochemistry of Conductive Polymers Using Plasmonics to Reveal Doping Mechanisms", ACS Nano, 10.1021/acsnano.2c09081, 2022
- NS Mueller, R Arul, LA Jakob, MO Blunt, T Földes, E Rosta, JJ Baumberg, "Collective Mid-Infrared Vibrations in Surface-Enhanced Raman Scattering", Nano Letters, 10.1021/acs.nanolett.2c02806, 2022
- Q Lin, S Hu, T Földes, J Huang, D Wright, J Griffiths, E Elliott, B de Nijs, E Rosta, JJ Baumberg, "Optical suppression of energy barriers in single molecule-metal binding", Science Advances, 10.1126/sciadv.abp9285, 2022
- Z Koczor-Benda, P Roelli, C Galland, E Rosta, "Molecular Vibration Explorer: an Online Database and Toolbox for Surface-Enhanced Frequency Conversion and Infrared and Raman Spectroscopy", Journal of Physical Chemistry A, 10.1021/acs.jpca.2c03700, 2022
- M Badaoui, PJ Buigues, D Berta, GM Mandana, H Gu, T Földes, CJ Dickson, V Hornak, M Kato, C Molteni, S Parsons, E Rosta, "Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics", Journal of Chemical Theory and Computation, 10.1021/acs.jctc.1c00924, 2022
- A Xomalis, X Zheng, R Chikkaraddy, Z Koczor-Benda, E Miele, E Rosta, GAE Vandenbosch, A Martínez, JJ Baumberg, "Detecting mid-infrared light by molecular frequency upconversion in dual-wavelength nanoantennas", Science, 10.1126/science.abk2593, 2021
- D Wright, Q Lin, D Berta, T Földes, A Wagner, J Griffiths, C Readman, E Rosta, E Reisner, JJ Baumberg, "Mechanistic study of an immobilized molecular electrocatalyst by in situ gap-plasmon-assisted spectro-electrochemistry", Nature Catalysis, 10.1038/s41929-020-00566-x, 2021
- M Topf, E Rosta, GR Bowman, M Bonomi, "Editorial: Experiments and Simulations: A Pas de Deux to Unravel Biological Function", Frontiers in Molecular Biosciences, 10.3389/fmolb.2021.799406, 2021
- T Mateeva, M Klähn, E Rosta, "Structural Dynamics and Catalytic Mechanism of ATP13A2 (PARK9) from Simulations", Journal of Physical Chemistry B, 10.1021/acs.jpcb.1c05337, 2021
- Z Koczor-Benda, AL Boehmke, A Xomalis, R Arul, C Readman, JJ Baumberg, E Rosta, "Molecular Screening for Terahertz Detection with Machine-Learning-Based Methods", Physical Review X, 10.1103/PhysRevX.11.041035, 2021
- J Griffiths, T Földes, B de Nijs, R Chikkaraddy, D Wright, WM Deacon, D Berta, C Readman, DB Grys, E Rosta, JJ Baumberg, "Resolving sub-angstrom ambient motion through reconstruction from vibrational spectra", Nature Communications, 10.1038/s41467-021-26898-1, 2021
- D Berta, M Badaoui, SA Martino, PJ Buigues, AV Pisliakov, N Elghobashi-Meinhardt, G Wells, SA Harris, E Frezza, E Rosta, "Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor design", Chemical Science, 10.1039/D1SC02775A, 2021
- K Sokołowski, J Huang, T Földes, JA McCune, DD Xu, B de Nijs, R Chikkaraddy, SM Collins, E Rosta, JJ Baumberg, OA Scherman, "Nanoparticle surfactants for kinetically arrested photoactive assemblies to track light-induced electron transfer", Nature Nanotechnology, 10.1038/s41565-021-00949-6, 2021
- F Sicard, V Koskin, A Annibale, E Rosta, "Position-Dependent Diffusion from Biased Simulations and Markov State Model Analysis", JCTC, 10.1021/acs.jctc.0c01151, 2021
- X Pan, K Nam, E Epifanovsky, AC Simmonett, E Rosta, Y Shao, "A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations", J Chem. Phys., 10.1063/5.0038120, 2021
- L McGregor, T Földes, S Bui, M Moulin, N Coquelle, MP Blakeley, E Rosta, RA Steiner, "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, 10.1107/S2052252520013615, 2021
- SL Dürr, O Bohuszewicz, D Berta, R Suardiaz, PG Jambrina, C Peter, Y Shao, E Rosta, "The Role of Conserved Residues in the DEDDh Motif: the Proton-Transfer Mechanism of HIV-1 RNase H", ACS Catalysis, 10.1021/acscatal.1c01493, 2021
- OS Ojambati, WM Deacon, R Chikkaraddy, C Readman, Q Lin, Z Koczor-Benda, E Rosta, OA Scherman, JJ Baumberg, "Breaking the selection rules of spin-forbidden molecular absorption in plasmonic nanocavities", ACS Photonics, 10.1021/acsphotonics.0c00732, 2020
- D Kos, G Di Martino, A Boehmke, B de Nijs, D Berta, T Földes, S Sangtarash, E Rosta, H Sadeghi, JJ Baumberg, "Optical probes of molecules as nano-mechanical switches", Nature communications, 10.1038/s41467-020-19703-y, 2020
- M Faulkner, I Szabó, SL Weetman, F Sicard, RG Huber, PJ Bond, E Rosta, L-N Liu, "Molecular simulations unravel the molecular principles that mediate selective permeability of carboxysome shell protein", Scientific reports, 10.1038/s41598-020-74536-5, 2020
- F Faizi, PJ Buigues, G Deligiannidis, E Rosta, "Simulated tempering with irreversible Gibbs sampling techniques", The Journal of Chemical Physics, 10.1063/5.0025775, 2020
- D Berta, I Szabó, OA Scherman, E Rosta, "Toward Understanding CB [7]-Based Supramolecular Diels-Alder Catalysis", Frontiers in chemistry, 10.3389/fchem.2020.587084, 2020
- K Jenkins, T Mateeva, I Szabó, A Melnik, P Picotti, A Csikász-Nagy, E Rosta, “Combining data integration and molecular dynamics for target identification in ∝-synuclein-aggregating neurodegenerative diseases: Structural insights on Synaptojanin-1”, Comput. Struct. Biotechnol. J., 10.1016/j.csbj.2020.04.010, 2020
- F Faizi, G Deligiannidis, E Rosta, “Efficient Irreversible Monte Carlo Samplers”, J. Chem. Theory Comput., 10.1021/acs.jctc.9b01135, 2020
- A Kells, V Koskin, E Rosta*, A Annibale*, “Correlation Functions, Mean First Passage Times and the Kemeny Constant”, J. Chem. Phys., 10.1063/1.5143504, 2020
- NJ Cook, W Li, D Berta, M Badaoui, A Ballandras-Colas, A Nans, A Kotecha, E Rosta, AN Engelman, P Cherepanov, “Structural basis of second-generation HIV integrase inhibitor action and viral resistance”, Science, 10.1126/science.aay4919, 2020
- D Berta, PJ Buigues, M Badaoui, E Rosta, “Cations in motion: QM/MM studies of the dynamic and electrostatic roles of H+ and Mg2+ ions in enzyme reactions”, Current Opinion in Structural Biology, 10.1016/j.sbi.2020.01.002, 2020
- AY Pereverzev, Z Koczor-Benda, E Saparbaev, VN Kopysov, E Rosta, OV Boyarkin, “Spectroscopic Evidence for Peptide-Bond Selective UV Photodissociation”, J. Phys. Chem. Lett., 10.1021/acs.jpclett.9b03221, 2019
- G Wu, YJ Bae, M Olesińska, D Antón-García, I Szabó, E Rosta, MR Wasielewski, OA Scherman, "Controlling the structure and photophysics of fluorophore dimers using multiple cucurbit[8]uril clampings", Chemical Science, 10.1039/C9SC04587B, 2019
- R Fanelli, D Berta, T Foldes, E Rosta, RA Atkinson, H-J Hofmann, K Shankland, AJA Cobb, "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", J. Am. Chem. Soc., 10.1021/jacs.9b10861, 2019
- F Noé, E Rosta, "Editorial: Markov Models of Molecular Kinetics", J. Chem. Phys., 10.1063/1.5134029, 2019
- A Wagner, KH Ly, N Heidary, I Szabo, T Földes, KI Assaf, SJ Barrow, K Sokolowski, M Al-Hada, N Kornienko, MF Kuehnel, E Rosta, I Zebger, WM Nau, OA Scherman, E Reisner, "Host-guest Chemistry Meets Electrocatalysis: Cucurbit[6]uril on a Au Surface as Hybrid System in CO2 Reduction", ACS Catalysis, 10.1021/acscatal.9b04221, 2019
- G Wu, I Szabó, E Rosta, OA Scherman, “Cucurbit[8]uril-mediated Pseudo[2,3]Rotaxanes”, Chem. Commun., 10.1039/C9CC07144J, 2019
- A Pereverzev, I Szabo, V Kopysov, E Rosta, OV Boyarkin, “Gas-phase Structures Reflect Pain-relief Potency of Enkephalin Peptides”, Phys. Chem. Chem. Phys., 10.1039/C9CP04098F, 2019
- B de Nijs, C Carnegie, I Szabó, DB Grys, R Chikkaraddy, M Kamp, SJ Barrow, C Readman, M Kleemann, OA Scherman, E Rosta, JJ Baumberg, “Inhibiting Analyte Theft in SERS Substrates: sub-Nanomolar Quantitative Drug Detection”, ACS Sensors, 10.1021/acssensors.9b01484, 2019
- M Olesińska, G Wu, S Gómez-Coca, D Antón-García, I Szabó, E Rosta, O A Scherman, “Modular supramolecular dimerization of optically tunable extended aryl viologens”, Chemical Science, 10.1039/C9SC03057C, 2019
- A Kells, Z Mihalka, A Annibale, E Rosta, “Mean First Passage Times in Variational Coarse Graining using Markov State Models”, J. Chem. Phys., 10.1063/1.5083924, 2019
- C Readman, B de Nijs, I Szabo, A Demetriadou, RD Greenhalgh, C Durkan, E Rosta, O Scherman, JJ Baumberg, “Anomalously large spectral shifts near the quantum tunnelling limit in plasmonic rulers with subatomic resolution”, Nano Letters, 10.1021/acs.nanolett.9b00199, 2019
- D J Huggins, PC Biggin, MA Dämgen, JW Essex, SA Harris, RH Henchman, S Khalid, A Kuzmanic, CA Laughton, J Michel, AJ Mulholland, E Rosta, MSP Sansom, MW van der Kamp “Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity”, WIREs: Comput. Mol. Sci., 10.1002/wcms.1393, 2019
- C Carnegie, J Griffiths, B de Nijs, C Readman, R Chikkaraddy, WM Deacon, Y Zhang, I Szabó, E Rosta, J Aizpurua, JJ Baumberg, “Room-Temperature Optical Picocavities Below 1 nm3 Accessing Single-Atom Geometries”, J. Phys. Chem. Lett., 10.1021/acs.jpclett.8b03466, 2018
- X Pan, E Rosta, Y Shao, “Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations”, Molecules, 10.3390/molecules23102500, 2018
- M Badaoui, A Kells, C Molteni, CJ Dickson, V Hornak, E Rosta, “Calculating Kinetic Rates and Membrane Permeability from Biased Simulation”, J. Phys. Chem. B, 10.1021/acs.jpcb.8b07442, 2018
- A. Kells, A. Annibale, E. Rosta, “Limiting relaxation times from Markov state models”, J. Chem. Phys., 10.1063/1.5027203, 2018
- O.S. Rukhlenko, F. Khorsand, A. Krstic, J. Rozanc, L.G. Alexopoulos, N. Rauch, W.S. Hlavacek, R.G. Posner, S. Gómez-Coca, E. Rosta, C. Fitzgibbon, D. Matallanas, J. Rauch, W. Kolch, B.N. Kholodenko, “Dissecting RAF inhibitor resistance by structure-based modeling reveals ways to overcome oncogenic RAS signalling”, Cell Systems, CELL-SYSTEMS-D-17-00367, 2018
- J.W. Mueller, J. Idkowiak, T.F. Gesteira, C. Vallet, R. Hardman, J. Boom, V. Dhir, S.K. Knauer, E. Rosta, W. Arlt, “Human DHEA sulfation requires direct interaction between PAPS synthase 2 and DHEA sulfotransferase SULT2A1”, J. Biol. Chem., JBC/2018/002248, 2018
- V. Sharma, P.G. Jambrina, M. Kaukonen, E. Rosta, P.R. Rich, “Insights into functions of the H channel of cytochrome c oxidase from atomistic molecular dynamics simulations”, Proc. Natl. Acad. Sci. U.S.A., 10.1073/pnas.1708628114, 2017
- A. Palma, M. Artelsmair, G. Wu, X. Lu, S.J. Barrow, N. Uddin, E. Rosta, E. Masson, O.A. Scherman, “Cucurbit[7]uril as a Supramolecular Artificial Enzyme for Diels-Alder Reactions”, Angewandte Chemie, 10.1002/anie.201706487, 2017
· L. Martini, A. Kells, R. Covino, G. Hummer, N.V. Buchete, E. Rosta, Variational identification of markovian transition states, Physical Review X, Vol. 7, 10.1103/PhysRevX.7.031060, 2017
· V. Sharma, P.G. Jambrina, M. Kaukonen, E. Rosta, P.R. Rich, Insights into functions of the H channel of cytochrome c oxidase from atomistic molecular dynamics simulations, Proc. Natl. Acad. Sci. U.S.A., In press, 2017
· A. Palma, M. Artelsmair, G. Wu, X. Lu, S.J. Barrow, N. Uddin, E. Rosta, E. Masson, O.A. Scherman, Cucurbit[7]uril as a Supramolecular Artificial Enzyme for Diels-Alder Reactions, Angewandte Chemie, In press, 10.1002/anie.201706487, 2017
· L.S. Stelzl, A. Kells, E. Rosta, G. Hummer, Dynamic Histogram Analysis to Determine Free Energies and Rates from Biased Simulations, J Chem Theory Comput, Vol., 10.1021/acs.jctc.7b00373, 2017
· P. Saura, R. Suardíaz, L. Masgrau, À. González-Lafont, E. Rosta, J.M. Lluch, 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, Vol. 7, 4854-4866, 10.1021/acscatal.7b00842, 2017
· J.A. McCune, E. Rosta, O.A. Scherman, Modulating the oxidation of cucurbit[n]urils, Organic and Biomolecular Chemistry, Vol. 15, 998-1005, 10.1039/C6OB02594C, 2017
· C.T. Leahy, A. Kells, G. Hummer, N.-V. Buchete, E. Rosta, Peptide dimerization-dissociation rates from replica exchange molecular dynamics, The Journal of Chemical Physics, Vol. 147, 152725, 10.1063/1.5004774, 2017
· G. Di Martino, V.A. Turek, A. Lombardi, I. Szabó, B. De Nijs, A. Kuhn, E. Rosta, J.J. Baumberg, Tracking Nanoelectrochemistry Using Individual Plasmonic Nanocavities, Nano Letters, Vol. 17, 4840-4845, 10.1021/acs.nanolett.7b01676, 2017
· G.N. Nagy, R. Suardiaz, A. Lopata, O. Ozohanics, K. Vekey, B.R. Brooks, I. Leveles, J. Toth, B.G. Vertessy and E. Rosta, "Structural Characterization of Arginine Fingers: Identification of an Arginine Finger for the Pyrophosphatase dUTPases", J. Am. Chem. Soc., DOI: 10.1021/jacs.6b09012, 2016
· S.T.J. Ryan, J. del Barrio, R. Suardiaz, D.F. Ryan, E. Rosta, and O.A. Scherman, “A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation”, Angewandte Chemie, DOI: 10.1002/anie.201607693, 2016
· G. Sanchez-Sanz, B. Tywoniuk, D. Matallanas, D. Romano, L.K. Nguyen, B. Kholodenko, E. Rosta, W. Kolch, and N-V. Buchete, “Molecular Mechanism of MST2-RASSF protein-protein interactions through SARAH domains”, PLoS Computational Biology, 12 (10), e1005051, 2016
· C. Leahy, R. Murphy, G. Hummer, E. Rosta, N-V. Buchete, “Coarse Master Equations for Binding Kinetics of Amyloid Peptide Dimers”, J. Phys. Chem. Lett., 7 (14), 2676-2682, 2016
· R. Chikkaraddy, B. de Nijs, F. Benz, S. Barrow, O.A. Scherman, E. Rosta, A. Demetriadou, P. Fox, O. Hess, and J.J. Baumberg, “Single-molecule strong coupling at room temperature in plasmonic nanocavities”, Nature, DOI: 10.1038/nature17974, 2016
· R. Suardiaz, P.G. Jambrina, L. Masgrau, A. Gonzalez-Lafont*, E. Rosta*, and J.M. Luch, “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”, J. Chem. Theory Comput., DOI: 10.1021/acs.jctc.5b01236, 2016
· J. del Barrio, S.T.J. Ryan, P.G. Jambrina, E. Rosta, and O.A. Scherman, “Light-regulated Molecular Trafficking in a Synthetic Water-soluble Host”, J. Am. Chem. Soc. Commun., DOI: 10.1021/jacs.5b11642, 2016
· L. Hamdan, K. Abdel-Maksoud, …, A. Andreou, O.A. Scherman, and E. Rosta, “Deviation from the anti-Markovnikov Rule: A Computational Study of the Regio- and Stereoselectivity of Diene Hydroboration Reactions”, Theor. Chemistry Accounts, DOI: 10.1007/s00214-015-1768-6, 2016
· P. G. Jambrina, N. Rauch, K. Rybakova, L. Nguyen, B. Kholodenko, N.-V. Buchete, W. Kolch, and E. Rosta, “Phosphorylation of RAF Kinase Dimers Drives Conformational Changes Facilitating Transactivation”, Angewandte Chemie, DOI 10.1002/anie.201509272, 2016
· G. Sanchez-Sanz, D. Matallanas, L.K. Nguyen, B.N. Kholodenko, E. Rosta, W. Kolch, and N-V. Buchete, “Mst2-RASSF Protein-protein Interactions through SARAH Domains”, Briefings in Bioinformatics, DOI: 10.1093/bib/bbv070, 2015
· A. Lopata, P.G. Jambrina, P.K. Sharma, B. Brooks, J. Toth, B.G. Vertessy and E. Rosta; “Mutations decouple proton transfer from phosphate cleavage in the dUTPase catalytic reaction”, ACS catalysis, Vol. 5, 3225, 2015
· L. Zheng, S. Sonzini, M. Ambarwati, E. Rosta, O.A. Scherman and A. Herrmann, “Turning cucurbit[8]uril into a supramolecular nanoreactor for asymmetric catalysis”, Angewandte Chemie, DOI : 10.1002/anie.201505628, 2015
· A. Andreou, M. Leskes, P.G. Jambrina, G.J. Tustin, C.P. Grey, E. Rosta and O.A. Scherman, “Divergence from the classical hydroboration reactivity; boron containing materials through a hydroboration cascade of small cyclic dienes”, Chemical Science, DOI: 10.1039/C4SC02729A, 2015
· Y. Shao et.al, “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package”, Molecular Physics, Vol. 113, 184, 2015
· H. Wu, A.S.J.S. Mey, E. Rosta and F. Noé, “Statistically optimal analysis of state-discretized trajectory data from multiple thermodynamic states”, J. Chem. Phys., Vol. 141, 214106, 2014
· E. Rosta and G. Hummer, “Free energies from dynamic weighted histogram analysis using unbiased Markov state model”, J. Chem. Theory Comput., 2015 (DOI: 10.1021/ct500719p)
· S. Bui, D. Stetten, P.G. Jambrina, T. Prangé, N. Colloc’h, D.D. Sanctis, A. Royant, E. Rosta and R.A. Steiner, “Direct evidence for a peroxide intermediate and reactive enzyme-substrate-O2 configuration in a cofactor-free oxidase”, Angewandte Chemie, Vol. 53, 13710, 2014
· P.G. Jambrina, O. Bohuszewicz, N-V. Buchete, W. Kolch and E. Rosta, “Molecular mechanisms of asymmetric RAF dimer activation”, Biochem. Soc. Trans., Vol. 42, 784, 2014
· E. Rosta, W. Yang and G. Hummer, "Calcium inhibition of Ribonuclease H1 two-metal ion catalysis", J. Am. Chem. Soc., Vol. 136, 3137, 2014
· A. Ganguy, P. Thaplyal, E. Rosta, P. Bevilaqua and S. Hammes-Schiffer, “Quantum Mechanical/Molecular Mechanical Free Energy Simulations of the Self-Cleavage Reaction in the Hepatitis Delta Virus Ribozyme", J. Am. Chem. Soc., Vol. 136, 1483, 2014
· T. Pesnot, L. M. Tedaldi, P. G. Jambrina, E. Rosta and G. K. Wagner, “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, Vol. 11, 6357, 2013
· O. Barabas, V. Nemeth-Pongracz, A. Bodor, A. Perczel, E. Rosta, Z. Kele, I. Zagyva, Z. Szabadka, V. I. Grolmusz, M. Wilmanns and B. G. Vertessy, “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, Vol. 41, 10542, 2013
· I. Lans, M. Medina, E. Rosta, G. Hummer, M. Garcia-Viloca, À. González-Lafont and J. M. Lluch. “Theoretical study of the mechanism of the hydride transfer between ferredoxin NADP+ reductase and NADP+. The role of Tyr303.”, J. Am. Chem. Soc., Vol. 134, 20544, 2012
· E. Rosta and A. Warshel, “Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions”, J. Chem. Theory Comput., Vol. 8, 3574, 2012
· E. Rosta, M. Nowotny, W. Yang and G. Hummer, “Catalytic Mechanism of RNA Backbone Cleavage by Ribonuclease H from QM/MM Simulations”, J. Am. Chem. Soc., Vol. 133, 8934, 2011
· E. Rosta and G. Hummer, “Error and Efficiency of Simulated Tempering Simulations”, J. Chem. Phys.,Vol. 131, 034102, 2010
· E. Rosta and G. Hummer, “Error and Efficiency of Replica Exchange Molecular Dynamics Simulations”, J. Chem. Phys., Vol. 131, 165102, 2009
· E. Rosta, N-V. Buchete and G. Hummer, “Thermostat Artifacts in Replica Exchange Molecular Dynamics Simulations”, J. Chem. Theory Comput., Vol. 5, 1393, 2009
· E. Rosta, H. L. Woodcock, B. Brooks and G. Hummer, “Artificial Reaction Coordinate “Tunneling” in Free Energy Calculations: the Catalytic Reaction of Ribonuclease H”, J. Comp. Chem., Vol. 96, 573a, 2009
· E. Rosta, S. L. Kamerlin and A. Warshel, “On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phospate Diester Hydrolysis in Solution”, Biochemistry, Vol. 47, 3725, 2008
· E. Rosta, M. Klähn and A. Warshel, “Towards Accurate ab initio QM/MM Calculations of Free Energy Profiles of Enzymatic Reactions”, J. Phys. Chem. B, Vol. 110, 2934, 2006
· M. Klähn, E. Rosta and A. Warshel, “On the Mechanism of Hydrolysis of Phosphate Monoesters Dianions in Solutions and Proteins”, J. Am. Chem. Soc., Vol. 128, 15310, 2006
· G. Hong, E. Rosta and A. Warshel, “Using the Constrained Density Functional Theory Approach in Generating Diabatic Surfaces and Off-diagonal Terms for Modeling Reactions in Condensed Phases”, J. Phys. Chem. B, Vol. 110, 19570, 2006
· Y. Shao, et al., “Advances in methods and algorithms in a modern quantum chemistry program package”, Phys. Chem. Chem. Phys., Vol. 8, 3172, 2006
· M. Klähn, S. Braun-Sand, E. Rosta and A. Warshel, “On Possible Pitfalls in ab initio QM/MM Minimization Approaches for Studies of Enzymatic Reactions”, J. Phys. Chem. B, Vol. 109, 15645, 2005
· E. Rosta and P. R. Surján, “Two-body Zeroth Order Hamiltonians in Multireference Perturbation Theory: the APSG Reference State”, J. Chem. Phys., Vol. 116, 878-890, 2002