Edina Rosta: search on Z-Library

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1

Single-molecule strong coupling at room temperature in plasmonic nanocavities

Chikkaraddy, Rohit, de Nijs, Bart, Benz, Felix, Barrow, Steven J., Scherman, Oren A., Rosta, Edina, Demetriadou, Angela, Fox, Peter, Hess, Ortwin, Baumberg, Jeremy J.

Journal:

Year:

2016

Language:

english

File:

PDF, 2.22 MB

english, 2016

2

Error and efficiency of replica exchange molecular dynamics simulations

Rosta, Edina, Hummer, Gerhard

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 994 KB

english, 2009

3

Modulating the oxidation of cucurbit[n]urils

McCune, Jade A., Rosta, Edina, Scherman, Oren A.

Journal:

Organic & Biomolecular Chemistry

Year:

2017

Language:

english

File:

PDF, 24.28 MB

english, 2017

4

Calculating Kinetic Rates and Membrane Permeability from Biased Simulation

Badaoui, Magd, Kells, Adam, Molteni, Carla, Dickson, Callum J., Hornak, Viktor, Rosta, Edina

Journal:

Journal of Physical Chemistry B

Year:

2018

Language:

english

File:

PDF, 6.83 MB

english, 2018

5

Modular supramolecular dimerization of optically tunable extended aryl viologens

Olesińska, Magdalena, Wu, Guanglu, Gómez-Coca, Silvia, Antón-García, Daniel, Szabó, Istvan, Rosta, Edina, Scherman, Oren A.

Journal:

Chemical Science

Year:

2019

Language:

english

File:

PDF, 1.58 MB

english, 2019

6

Correlation functions, mean first passage times, and the Kemeny constant

Kells, Adam, Koskin, Vladimir, Rosta, Edina, Annibale, Alessia

Journal:

The Journal of Chemical Physics

Year:

2020

Language:

english

File:

PDF, 1.61 MB

english, 2020

7

Breaking the selection rules of spin-forbidden molecular absorption in plasmonic nanocavities

Ojambati, Oluwafemi S., Deacon, William M., Chikkaraddy, Rohit, Readman, Charlie, Lin, Qianqi, Koczor-Benda, Zsuzsanna, Rosta, Edina, Scherman, Oren A., Baumberg, Jeremy J.

Journal:

Year:

2020

File:

PDF, 717 KB

2020

8

Artificial reaction coordinate “tunneling” in free-energy calculations: The catalytic reaction of RNase H

Edina Rosta, H. Lee Woodcock, Bernard R. Brooks, Gerhard Hummer

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 344 KB

english, 2009

9

Covalent bond orders and atomic valences from correlated wavefunctions

János G. Ángyán, Edina Rosta, Péter R. Surján

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 144 KB

english, 1999

10

Geometry and electronic structure of bis(tetrahydridoborato)bis(cyclopentadienyl)zirconium(IV)

Bálint Sztáray, Edina Rosta, Zsolt Böcskey, László Szepes

Journal:

Journal of Organometallic Chemistry

Year:

1999

Language:

english

File:

PDF, 224 KB

english, 1999

11

Extending the mirror neuron system model, I

James Bonaiuto, Edina Rosta, Michael Arbib

Journal:

Biological Cybernetics

Year:

2007

Language:

english

File:

PDF, 2.28 MB

english, 2007

12

On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phosphate Diester Hydrolysis in Solution †

Rosta, Edina, Kamerlin, Shina C. L., Warshel, Arieh

Journal:

Year:

2008

Language:

english

File:

PDF, 1.35 MB

english, 2008

13

Catalytic Mechanism of RNA Backbone Cleavage by Ribonuclease H from Quantum Mechanics/Molecular Mechanics Simulations

Rosta, Edina, Nowotny, Marcin, Yang, Wei, Hummer, Gerhard

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 3.39 MB

english, 2011

14

Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin–NADP + Reductase and NADP + : The Role of Tyr303

Lans, Isaias, Medina, Milagros, Rosta, Edina, Hummer, Gerhard, Garcia-Viloca, Mireia, Lluch, José M., González-Lafont, Àngels

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 3.47 MB

english, 2012

15

Exploring the role of the 5-substituent for the intrinsic fluorescence of 5-aryl and 5-heteroaryl uracil nucleotides: a systematic study

Pesnot, Thomas, Tedaldi, Lauren M., Jambrina, Pablo G., Rosta, Edina, Wagner, Gerd K.

Journal:

Organic & Biomolecular Chemistry

Year:

2013

Language:

english

File:

PDF, 1.32 MB

english, 2013

16

Artificial Reaction Coordinate “Tunneling” In Free Energy Calculations: Nucleic Acid Cleavage By Ribonuclease-H

Rosta, Edina, Woodcock, H. Lee, Brooks, Bernard R., Hummer, Gerhard

Journal:

Biophysical Journal

Year:

2009

Language:

english

File:

PDF, 132 KB

english, 2009

17

Kinetic Models of Enhanced Sampling Methods

Rosta, Edina, Hummer, Gerhard

Journal:

Biophysical Journal

Year:

2011

Language:

english

File:

PDF, 34 KB

english, 2011

18

On Possible Pitfalls in ab Initio Quantum Mechanics/Molecular Mechanics Minimization Approaches for Studies of Enzymatic Reactions

Klähn, Marco, Braun-Sand, Sonja, Rosta, Edina, Warshel, Arieh

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 270 KB

english, 2005

19

Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in S N 2 Reactions

Rosta, Edina, Warshel, Arieh

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 1.60 MB

english, 2012

20

Quantum Mechanical/Molecular Mechanical Free Energy Simulations of the Self-Cleavage Reaction in the Hepatitis Delta Virus Ribozyme

Ganguly, Abir, Thaplyal, Pallavi, Rosta, Edina, Bevilacqua, Philip C., Hammes-Schiffer, Sharon

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 2.91 MB

english, 2014

21

Two-body zeroth order Hamiltonians in multireference perturbation theory: The APSG reference state

Rosta, Edina, Surján, Péter R.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 342 KB

english, 2002

22

Accelerating QM/MM Free Energy Calculations: Representing the Surroundings by an Updated Mean Charge Distribution

Rosta, Edina, Haranczyk, Maciej, Chu, Zhen T., Warshel, Arieh

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 620 KB

english, 2008

23

Towards Accurate Ab Initio QM/MM Calculations of Free-Energy Profiles of Enzymatic Reactions

Rosta, Edina, Klähn, Marco, Warshel, Arieh

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 503 KB

english, 2006

24

Calcium Inhibition of Ribonuclease H1 Two-Metal Ion Catalysis

Rosta, Edina, Yang, Wei, Hummer, Gerhard

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 2.49 MB

english, 2014

25

Using the Constrained DFT Approach in Generating Diabatic Surfaces and Off Diagonal Empirical Valence Bond Terms for Modeling Reactions in Condensed Phases

Hong, Gongyi, Rosta, Edina, Warshel, Arieh

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 88 KB

english, 2006

26

Thermostat Artifacts in Replica Exchange Molecular Dynamics Simulations

Rosta, Edina, Buchete, Nicolae-Viorel, Hummer, Gerhard

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 638 KB

english, 2009

27

On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It

Kamerlin, Shina C. L., Cao, Jie, Rosta, Edina, Warshel, Arieh

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 2.50 MB

english, 2009

28

Molecular mechanisms of asymmetric RAF dimer activation

Jambrina, Pablo G., Bohuszewicz, Olga, Buchete, Nicolae‑Viorel, Kolch, Walter, Rosta, Edina

Journal:

Biochemical Society Transactions

Year:

2014

Language:

english

File:

PDF, 987 KB

english, 2014

29

Statistically optimal analysis of state-discretized trajectory data from multiple thermodynamic states

Wu, Hao, Mey, Antonia S. J. S., Rosta, Edina, Noé, Frank

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 950 KB

english, 2014

30

Direct Evidence for a Peroxide Intermediate and a Reactive Enzyme-Substrate-Dioxygen Configuration in a Cofactor-free Oxidase

Bui, Soi, von Stetten, David, Jambrina, Pablo G., Prangé, Thierry, Colloc'h, Nathalie, de Sanctis, Daniele, Royant, Antoine, Rosta, Edina, Steiner, Roberto A.

Journal:

Angewandte Chemie International Edition

Year:

2014

Language:

english

File:

PDF, 1.99 MB

english, 2014

31

Free Energies from Dynamic Weighted Histogram Analysis Using Unbiased Markov State Model

Rosta, Edina, Hummer, Gerhard

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 1.55 MB

english, 2015

32

On the Mechanism of Hydrolysis of Phosphate Monoesters Dianions in Solutions and Proteins

Klähn, Marco, Rosta, Edina, Warshel, Arieh

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 1.17 MB

english, 2006

33

Mutations Decouple Proton Transfer from Phosphate Cleavage in the dUTPase Catalytic Reaction

Lopata, Anna, Jambrina, Pablo G., Sharma, Pankaz K., Brooks, Bernard R., Toth, Judit, Vertessy, Beata G., Rosta, Edina

Journal:

Year:

2015

Language:

english

File:

PDF, 5.65 MB

english, 2015

34

Error and efficiency of simulated tempering simulations

Rosta, Edina, Hummer, Gerhard

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 222 KB

english, 2010

35

Light-regulated Molecular Trafficking in a Synthetic Water-soluble Host

del Barrio, Jesús, Ryan, Sean T. J., Jambrina, Pablo G., Rosta, Edina, Scherman, Oren A

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 1.89 MB

english, 2016

36

Divergence from the classical hydroboration reactivity; boron containing materials through a hydroboration cascade of small cyclic dienes

Andreou, Anna, Leskes, Michal, Jambrina, Pablo G., Tustin, Gary J., Grey, Clare P., Rosta, Edina, Scherman, Oren A.

Journal:

Chemical Science

Year:

2015

Language:

english

File:

PDF, 857 KB

english, 2015

37

Phosphorylation of RAF Kinase Dimers Drives Conformational Changes that Facilitate Transactivation

Jambrina, Pablo G., Rauch, Nora, Pilkington, Ruth, Rybakova, Katja, Nguyen, Lan K., Kholodenko, Boris N., Buchete, Nicolae-Viorel, Kolch, Walter, Rosta, Edina

Journal:

Angewandte Chemie International Edition

Year:

2016

Language:

english

File:

PDF, 3.29 MB

english, 2016

38

Turning Cucurbit[8]uril into a Supramolecular Nanoreactor for Asymmetric Catalysis

Zheng, Lifei, Sonzini, Silvia, Ambarwati, Masyitha, Rosta, Edina, Scherman, Oren A., Herrmann, Andreas

Journal:

Angewandte Chemie International Edition

Year:

2015

Language:

english

File:

PDF, 1.41 MB

english, 2015

39

Phosphorylation of RAF Kinase Dimers Drives Conformational Changes that Facilitate Transactivation

Jambrina, Pablo G., Rauch, Nora, Pilkington, Ruth, Rybakova, Katja, Nguyen, Lan K., Kholodenko, Boris N., Buchete, Nicolae-Viorel, Kolch, Walter, Rosta, Edina

Journal:

Angewandte Chemie

Year:

2016

Language:

english

File:

PDF, 3.26 MB

english, 2016

40

Direct Evidence for a Peroxide Intermediate and a Reactive Enzyme-Substrate-Dioxygen Configuration in a Cofactor-free Oxidase

Bui, Soi, von Stetten, David, Jambrina, Pablo G., Prangé, Thierry, Colloc'h, Nathalie, de Sanctis, Daniele, Royant, Antoine, Rosta, Edina, Steiner, Roberto A.

Journal:

Angewandte Chemie

Year:

2014

Language:

english

File:

PDF, 1.99 MB

english, 2014

41

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

Suardíaz, Reynier, Jambrina, Pablo G., Masgrau, Laura, González-Lafont, Àngels, Rosta, Edina, Lluch, José M.

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 1.60 MB

english, 2016

42

Turning Cucurbit[8]uril into a Supramolecular Nanoreactor for Asymmetric Catalysis

Zheng, Lifei, Sonzini, Silvia, Ambarwati, Masyitha, Rosta, Edina, Scherman, Oren A., Herrmann, Andreas

Journal:

Angewandte Chemie

Year:

2015

Language:

english

File:

PDF, 1.39 MB

english, 2015

43

Coarse Master Equations for Binding Kinetics of Amyloid Peptide Dimers

Leahy, Cathal T., Murphy, Ronan D., Hummer, Gerhard, Rosta, Edina, Buchete, Nicolae-Viorel

Journal:

The Journal of Physical Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 938 KB

english, 2016

44

Endothelin-1 and Cardiac Function in Anthracycline-treated Patients: A 1-year Follow-up

Zs??ry, Andr??s, Sz??cs, Sz??fia, Keltai, Katalin, P??sztor, Edina, Schneider, Tam??s, Rosta, Andr??s, S??rm??n, P??l, J??noskuti, Livia, Fenyvesi, Tam??s, Kar??di, Istv??n

Journal:

Journal of Cardiovascular Pharmacology

Year:

2004

Language:

english

File:

PDF, 58 KB

english, 2004

45

Structural Characterization of Arginine Fingers: Identification of an Arginine Finger for the Pyrophosphatase dUTPases

Nagy, Gergely N, Suardiaz, Reynier, Lopata, Anna, Ozohanics, Olivér, Vékey, Károly, Brooks, Bernard R., Leveles, Ibolya, Toth, Judit, Vertessy, Beata G, Rosta, Edina

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 1.57 MB

english, 2016

46

A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation

Ryan, Seán T. J., del Barrio, Jesús, Suardíaz, Reynier, Ryan, Daniel F., Rosta, Edina, Scherman, Oren A.

Journal:

Angewandte Chemie International Edition

Year:

2016

Language:

english

File:

PDF, 1.20 MB

english, 2016

47

Inside Cover: A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation (Angew. Chem. Int. Ed. 52/2016)

Ryan, Seán T. J., del Barrio, Jesús, Suardíaz, Reynier, Ryan, Daniel F., Rosta, Edina, Scherman, Oren A.

Journal:

Angewandte Chemie International Edition

Year:

2016

File:

PDF, 882 KB

2016

48

A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation

Ryan, Seán T. J., del Barrio, Jesús, Suardíaz, Reynier, Ryan, Daniel F., Rosta, Edina, Scherman, Oren A.

Journal:

Angewandte Chemie

Year:

2016

Language:

english

File:

PDF, 1.13 MB

english, 2016

49

Innentitelbild: A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation (Angew. Chem. 52/2016)

Ryan, Seán T. J., del Barrio, Jesús, Suardíaz, Reynier, Ryan, Daniel F., Rosta, Edina, Scherman, Oren A.

Journal:

Angewandte Chemie

Year:

2016

File:

PDF, 1.35 MB

2016

50

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.

Saura, Patricia, Suardiaz, Reynier, Masgrau, Laura, González-Lafont, Àngels, Rosta, Edina, Lluch, José M.

Journal:

Year:

2017

Language:

english

File:

PDF, 2.14 MB

english, 2017

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