Edina Rosta
TitleCited byYear
Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
24562006
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
12932015
Single-molecule strong coupling at room temperature in plasmonic nanocavities
R Chikkaraddy, B De Nijs, F Benz, SJ Barrow, OA Scherman, E Rosta, ...
Nature 535 (7610), 127, 2016
6152016
On the mechanism of hydrolysis of phosphate monoesters dianions in solutions and proteins
M Klähn, E Rosta, A Warshel
Journal of the American Chemical Society 128 (47), 15310-15323, 2006
1962006
On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions
M Klähn, S Braun-Sand, E Rosta, A Warshel
The Journal of Physical Chemistry B 109 (32), 15645-15650, 2005
1822005
Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions
E Rosta, M Klähn, A Warshel
The Journal of Physical Chemistry B 110 (6), 2934-2941, 2006
1612006
Catalytic mechanism of RNA backbone cleavage by ribonuclease H from quantum mechanics/molecular mechanics simulations
E Rosta, M Nowotny, W Yang, G Hummer
Journal of the American Chemical Society 133 (23), 8934-8941, 2011
1342011
On the interpretation of the observed linear free energy relationship in phosphate hydrolysis: a thorough computational study of phosphate diester hydrolysis in solution
E Rosta, SCL Kamerlin, A Warshel
Biochemistry 47 (12), 3725-3735, 2008
1122008
Extending the mirror neuron system model, I
J Bonaiuto, E Rosta, M Arbib
Biological cybernetics 96 (1), 9-38, 2007
1092007
Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases
G Hong, E Rosta, A Warshel
The Journal of Physical Chemistry B 110 (39), 19570-19574, 2006
952006
Free energies from dynamic weighted histogram analysis using unbiased Markov state model
E Rosta, G Hummer
Journal of chemical theory and computation 11 (1), 276-285, 2014
912014
Two-body zeroth order Hamiltonians in multireference perturbation theory: The APSG reference state
E Rosta, PR Surján
The Journal of chemical physics 116 (3), 878-890, 2002
892002
Thermostat artifacts in replica exchange molecular dynamics simulations
E Rosta, NV Buchete, G Hummer
Journal of chemical theory and computation 5 (5), 1393-1399, 2009
832009
Advances in methods and algorithms in a modern quantum chemistry program package
JM Herbert, C Yeh Lin, T Van Voorhis, S Hung Chien, A Sodt, RP Steele, ...
Phys. Chem. Chem. Phys 8, 3172, 2006
812006
Artificial reaction coordinate “tunneling” in free‐energy calculations: The catalytic reaction of RNase H
E Rosta, HL Woodcock, BR Brooks, G Hummer
Journal of computational chemistry 30 (11), 1634-1641, 2009
782009
Error and efficiency of replica exchange molecular dynamics simulations
E Rosta, G Hummer
The Journal of chemical physics 131 (16), 10B615, 2009
762009
Covalent bond orders and atomic valences from correlated wavefunctions
JG Ángyán, E Rosta, PR Surján
Chemical physics letters 299 (1), 1-8, 1999
671999
Statistically optimal analysis of state-discretized trajectory data from multiple thermodynamic states
H Wu, ASJS Mey, E Rosta, F Noé
The Journal of chemical physics 141 (21), 12B629_1, 2014
602014
Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distribution
E Rosta, M Haranczyk, ZT Chu, A Warshel
The Journal of Physical Chemistry B 112 (18), 5680-5692, 2008
552008
Quantum mechanical/molecular mechanical free energy simulations of the self-cleavage reaction in the hepatitis delta virus ribozyme
A Ganguly, P Thaplyal, E Rosta, PC Bevilacqua, S Hammes-Schiffer
Journal of the American Chemical Society 136 (4), 1483-1496, 2014
452014
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Articles 1–20