Artykuły udostępnione publicznie: - Ursula RothlisbergerWięcej informacji
Niedostępne w żadnym miejscu: 23
Observation of “Ionic Lock” Formation in Molecular Dynamics Simulations of Wild-Type β1 and β2 Adrenergic Receptors
S Vanni, M Neri, I Tavernelli, U Rothlisberger
Biochemistry 48 (22), 4789-4797, 2009
Upoważnienia: Swiss National Science Foundation
Insights into intrastrand cross-link lesions of DNA from QM/MM molecular dynamics simulations
J Garrec, C Patel, U Rothlisberger, E Dumont
Journal of the American Chemical Society 134 (4), 2111-2119, 2012
Upoważnienia: Swiss National Science Foundation
Tuning the efficacy of ruthenium (II)-arene (RAPTA) antitumor compounds with fluorinated arene ligands
AK Renfrew, AD Phillips, E Tapavicza, R Scopelliti, U Rothlisberger, ...
Organometallics 28 (17), 5061-5071, 2009
Upoważnienia: Swiss National Science Foundation
Describing weak interactions of biomolecules with dispersion-corrected density functional theory
IC Lin, U Rothlisberger
Physical Chemistry Chemical Physics 10 (19), 2730-2734, 2008
Upoważnienia: Swiss National Science Foundation
Formation of Boronate Ester Polymers with Efficient Intrastrand Charge‐Transfer Transitions by Three‐Component Reactions
N Christinat, E Croisier, R Scopelliti, M Cascella, U Röthlisberger, ...
European Journal of Inorganic Chemistry 2007 (33), 5177-5181, 2007
Upoważnienia: Swiss National Science Foundation
Parameterization of azole‐bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure
K Spiegel, A Magistrato, P Maurer, P Ruggerone, U Rothlisberger, ...
Journal of Computational Chemistry 29 (1), 38-49, 2008
Upoważnienia: Swiss National Science Foundation
NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations
S Komin, C Gossens, I Tavernelli, U Rothlisberger, D Sebastiani
The Journal of Physical Chemistry B 111 (19), 5225-5232, 2007
Upoważnienia: German Research Foundation
In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion
M Doemer, E Liberatore, JM Knaup, I Tavernelli, U Rothlisberger
Molecular Physics 111 (22-23), 3595-3607, 2013
Upoważnienia: Swiss National Science Foundation
Binding of organometallic ruthenium (II) anticancer compounds to nucleobases: a computational study
C Gossens, I Tavernelli, U Rothlisberger
The Journal of Physical Chemistry A 113 (43), 11888-11897, 2009
Upoważnienia: Swiss National Science Foundation
Bismuthene as a versatile photocatalyst operating under variable conditions for the photoredox CH bond functionalization
MS Ozer, Z Eroglu, AS Yalin, M Kılıç, U Rothlisberger, O Metin
Applied Catalysis B: Environmental 304, 120957, 2022
Upoważnienia: Scientific and Technological Research Council of Turkey
CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine
LA Montero-Cabrera, U Röhrig, JA Padrón-Garcia, R Crespo-Otero, ...
The Journal of chemical physics 127 (14), 2007
Upoważnienia: German Research Foundation
On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study
M Guglielmi, I Tavernelli, U Rothlisberger
Physical Chemistry Chemical Physics 11 (22), 4549-4555, 2009
Upoważnienia: Swiss National Science Foundation
Redox properties of native and damaged DNA from mixed quantum mechanical/molecular mechanics molecular dynamics simulations
P Diamantis, I Tavernelli, U Rothlisberger
Journal of chemical theory and computation 16 (10), 6690-6701, 2020
Upoważnienia: Swiss National Science Foundation
Secondary structure assignment of amyloid-β peptide using chemical shifts
GPF Wood, U Rothlisberger
Journal of chemical theory and computation 7 (5), 1552-1563, 2011
Upoważnienia: Swiss National Science Foundation
Enhanced Sampling Molecular Dynamics Identifies PrPSc Structures Harboring a C-Terminal β-Core
P Baillod, J Garrec, MC Colombo, I Tavernelli, U Rothlisberger
Biochemistry 51 (49), 9891-9899, 2012
Upoważnienia: Swiss National Science Foundation
Association of both inhibitory and stimulatory Gα subunits implies adenylyl cyclase 5 deactivation
SC van Keulen, D Narzi, U Rothlisberger
Biochemistry 58 (42), 4317-4324, 2019
Upoważnienia: Swiss National Science Foundation, European Commission
Mitigating the heterointerface driven instability in perovskite photovoltaics
A Krishna, V Skorjanc, M Dankl, J Hieulle, H Phirke, A Singh, EA Alharbi, ...
ACS Energy Letters 8 (8), 3604-3613, 2023
Upoważnienia: Swiss National Science Foundation, European Commission, Luxembourg National …
Mechanism to Trigger Unfolding in O6‐Alkylguanine‐DNA Alkyltransferase
E Brunk, B Mollwitz, U Rothlisberger
ChemBioChem 14 (6), 703-710, 2013
Upoważnienia: Swiss National Science Foundation
Prion versus doppel protein misfolding: new insights from replica-exchange molecular dynamics simulations
P Baillod, J Garrec, I Tavernelli, U Rothlisberger
Biochemistry 52 (47), 8518-8526, 2013
Upoważnienia: Swiss National Science Foundation
From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves
MP Bircher, U Rothlisberger
Computer Physics Communications 247, 106943, 2020
Upoważnienia: Swiss National Science Foundation
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