Edina Rosta

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 37

Top Topics

Molecular Dynamics Simulations

Single Molecule

Top Venues

The Journal of chemical physics

The journal of physical chemistry. B

Nature communications

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Alexandra Boehmke Amoruso, Roberto A Boto, Eoin Elliot, Bart de Nijs, Ruben Esteban, Tamás Földes, Fernando Aguilar-Galindo, Edina Rosta, Javier Aizpurua, Jeremy J Baumberg
Uncovering low-frequency vibrations in surface-enhanced Raman of organic molecules. Nature communications 15 (1) (2024)
Alexandra Boehmke Amoruso, Roberto A Boto, Eoin Elliot, Bart de Nijs, Ruben Esteban, Tamás Földes, Fernando Aguilar-Galindo, Edina Rosta, Javier Aizpurua, Jeremy J Baumberg
Uncovering low-frequency vibrations in surface-enhanced Raman of organic molecules. Nature communications 15 (1) (2024)
Sam Alexander Martino, João Morado, Chenghao Li, Zhenghao Lu, Edina Rosta
Kemeny Constant-Based Optimization of Network Clustering Using Graph Neural Networks. The journal of physical chemistry. B (2024)
Alexandra Boehmke Amoruso, Roberto A Boto, Eoin Elliot, Bart de Nijs, Ruben Esteban, Tamás Földes, Fernando Aguilar-Galindo, Edina Rosta, Javier Aizpurua, Jeremy J Baumberg
Uncovering low-frequency vibrations in surface-enhanced Raman of organic molecules. Nature communications 15 (1) (2024)
Sam Alexander Martino, João Morado, Chenghao Li, Zhenghao Lu, Edina Rosta
Kemeny Constant-Based Optimization of Network Clustering Using Graph Neural Networks. The journal of physical chemistry. B 128 (34) (2024)
Sam Alexander Martino, João Morado, Chenghao Li, Zhenghao Lu, Edina Rosta
Kemeny Constant-Based Optimization of Network Clustering Using Graph Neural Networks. The journal of physical chemistry. B 128 (34) (2024)
Sam Alexander Martino, João Morado, Chenghao Li, Zhenghao Lu, Edina Rosta
Kemeny Constant-Based Optimization of Network Clustering Using Graph Neural Networks. The journal of physical chemistry. B 128 (34) (2024)
Marika Niihori, Tamás Földes, Charlie A Readman, Rakesh Arul, David-Benjamin Grys, Bart de Nijs, Edina Rosta, Jeremy J Baumberg
SERS Sensing of Dopamine with Fe(III)-Sensitized Nanogaps in Recleanable AuNP Monolayer Films. Small (Weinheim an der Bergstrasse, Germany) (2023)
Vladimir Koskin, Adam Kells, Joe Clayton, Alexander K Hartmann, Alessia Annibale, Edina Rosta
Variational kinetic clustering of complex networks. The Journal of chemical physics 158 (10) (2023)
Dénes Berta, Sascha Gehrke, Kinga Nyíri, Beáta G Vértessy, Edina Rosta
Mechanism-Based Redesign of GAP to Activate Oncogenic Ras. Journal of the American Chemical Society (2023)
Camilla Di Mino, Andrew G Seel, Adam J Clancy, Thomas F Headen, Támas Földes, Edina Rosta, Andrea Sella, Neal T Skipper
Strong structuring arising from weak cooperative O-H···π and C-H···O hydrogen bonding in benzene-methanol solution. Nature communications 14 (1) (2023)
Zsuzsanna Koczor-Benda, Teodora Mateeva, Edina Rosta
Direct Calculation of Electron Transfer Rates with the Binless Dynamic Histogram Analysis Method. The journal of physical chemistry letters (2023)
Pedro J Buigues, Sascha Gehrke, Magd Badaoui, Balint Dudas, Gaurav Mandana, Tianyun Qi, Giovanni Bottegoni, Edina Rosta
Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 Receptor. Journal of chemical theory and computation (2023)
Jialong Peng, Qianqi Lin, Tamás Földes, Hyeon-Ho Jeong, Yuling Xiong, Charalampos Pitsalidis, George G Malliaras, Edina Rosta, Jeremy J Baumberg
In-Situ Spectro-Electrochemistry of Conductive Polymers Using Plasmonics to Reveal Doping Mechanisms. ACS nano (2022)
Niclas Sven Mueller, Rakesh Arul, Lukas A Jakob, Matthew Oliver Blunt, Tamás Földes, Edina Rosta, Jeremy J Baumberg
Collective Mid-Infrared Vibrations in Surface-Enhanced Raman Scattering. Nano letters 22 (17) (2022)
Qianqi Lin, Shu Hu, Tamás Földes, Junyang Huang, Demelza Wright, Jack Griffiths, Eoin Elliott, Bart de Nijs, Edina Rosta, Jeremy J Baumberg
Optical suppression of energy barriers in single molecule-metal binding. Science advances 8 (25) (2022)
Magd Badaoui, Pedro J Buigues, Dénes Berta, Gaurav M Mandana, Hankang Gu, Tamás Földes, Callum J Dickson, Viktor Hornak, Mitsunori Kato, Carla Molteni, Simon Parsons, Edina Rosta
Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics. Journal of chemical theory and computation 18 (4) (2022)
Zsuzsanna Koczor-Benda, Philippe Roelli, Christophe Galland, Edina Rosta
Molecular Vibration Explorer: an Online Database and Toolbox for Surface-Enhanced Frequency Conversion and Infrared and Raman Spectroscopy. The journal of physical chemistry. A 126 (28) (2022)
Fahim Faizi, Pedro J Buigues, George Deligiannidis, Edina Rosta
Simulated tempering with irreversible Gibbs sampling techniques. The Journal of chemical physics 153 (21) (2021)
Teodora Mateeva, Marco Klähn, Edina Rosta
Structural Dynamics and Catalytic Mechanism of ATP13A2 (PARK9) from Simulations. The journal of physical chemistry. B 125 (43) (2021)
Xiaoliang Pan, Kwangho Nam, Evgeny Epifanovsky, Andrew C Simmonett, Edina Rosta, Yihan Shao
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations. The Journal of chemical physics 154 (2) (2021)
François Sicard, Vladimir Koskin, Alessia Annibale, Edina Rosta
Position-Dependent Diffusion from Biased Simulations and Markov State Model Analysis. Journal of chemical theory and computation 17 (4) (2021)
Dénes Berta, Magd Badaoui, Sam Alexander Martino, Pedro J Buigues, Andrei V Pisliakov, Nadia Elghobashi-Meinhardt, Geoffrey Wells, Sarah A Harris, Elisa Frezza, Edina Rosta
Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor design. Chemical science 12 (40) (2021)
Frank Noé, Edina Rosta
Markov Models of Molecular Kinetics. The Journal of chemical physics 151 (19) (2020)
Adam Kells, Vladimir Koskin, Edina Rosta, Alessia Annibale
Correlation functions, mean first passage times, and the Kemeny constant. The Journal of chemical physics 152 (10) (2020)
Fahim Faizi, George Deligiannidis, Edina Rosta
Efficient Irreversible Monte Carlo Samplers. Journal of chemical theory and computation 16 (4) (2020)
Nicola J Cook, Wen Li, Dénes Berta, Magd Badaoui, Allison Ballandras-Colas, Andrea Nans, Abhay Kotecha, Edina Rosta, Alan N Engelman, Peter Cherepanov
Structural basis of second-generation HIV integrase inhibitor action and viral resistance. Science (New York, N.Y.) 367 (6479) (2020)
Bart de Nijs, Cloudy Carnegie, István Szabó, David-Benjamin Grys, Rohit Chikkaraddy, Marlous Kamp, Steven J Barrow, Charlie A Readman, Marie-Elena Kleemann, Oren A Scherman, Edina Rosta, Jeremy J Baumberg
Inhibiting Analyte Theft in Surface-Enhanced Raman Spectroscopy Substrates: Subnanomolar Quantitative Drug Detection. ACS sensors 4 (11) (2019)
Rossana Fanelli, Dénes Berta, Tamás Földes, Edina Rosta, Robert Andrew Atkinson, Hans-Jörg Hofmann, Kenneth Shankland, Alexander J A 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. Journal of the American Chemical Society 142 (3) (2019)
Aleksandr Y Pereverzev, Zsuzsanna Koczor-Benda, Erik Saparbaev, Vladimir N Kopysov, Edina Rosta, Oleg V Boyarkin
Spectroscopic Evidence for Peptide-Bond-Selective Ultraviolet Photodissociation. The journal of physical chemistry letters 11 (1) (2019)
Charlie Readman, Bart de Nijs, István Szabó, Angela Demetriadou, Ryan Greenhalgh, Colm Durkan, Edina Rosta, Oren A Scherman, Jeremy J Baumberg
Anomalously Large Spectral Shifts near the Quantum Tunnelling Limit in Plasmonic Rulers with Subatomic Resolution. Nano letters 19 (3) (2019)
Adam Kells, Zsuzsanna É Mihálka, Alessia Annibale, Edina Rosta
Mean first passage times in variational coarse graining using Markov state models. The Journal of chemical physics 150 (13) (2019)
Cloudy Carnegie, Jack Griffiths, Bart de Nijs, Charlie Readman, Rohit Chikkaraddy, William M Deacon, Yao Zhang, István Szabó, Edina Rosta, Javier Aizpurua, Jeremy J Baumberg
Room-Temperature Optical Picocavities below 1 nm3 Accessing Single-Atom Geometries. The journal of physical chemistry letters 9 (24) (2018)
Xiaoliang Pan, Edina Rosta, Yihan Shao
Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations. Molecules (Basel, Switzerland) 23 (10) (2018)
Adam Kells, Alessia Annibale, Edina Rosta
Limiting relaxation times from Markov state models. The Journal of chemical physics 149 (7) (2018)
Magd Badaoui, Adam Kells, Carla Molteni, Callum J Dickson, Viktor Hornak, Edina Rosta
Calculating Kinetic Rates and Membrane Permeability from Biased Simulations. The journal of physical chemistry. B 122 (49) (2018)
Pablo G Jambrina, Nora Rauch, Ruth Pilkington, Katja Rybakova, Lan K Nguyen, Boris N Kholodenko, Nicolae-Viorel Buchete, Walter Kolch, Edina Rosta
Phosphorylation of RAF Kinase Dimers Drives Conformational Changes that Facilitate Transactivation. Angewandte Chemie (International ed. in English) 55 (3) (2015)