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Hans Martin Senn
Hans Martin Senn
Подтвержден адрес электронной почты в домене glasgow.ac.uk - Главная страница
Название
Процитировано
Процитировано
Год
QM/MM methods for biomolecular systems
HM Senn, W Thiel
Angewandte Chemie International Edition 48 (7), 1198-1229, 2009
27892009
QM/MM methods for biological systems
HM Senn, W Thiel
Atomistic approaches in modern biology: from quantum chemistry to molecular …, 2007
5432007
QM/MM studies of enzymes
HM Senn, W Thiel
Current opinion in chemical biology 11 (2), 182-187, 2007
4512007
Oxidative addition of aryl halides to palladium (0) complexes: a density-functional study including solvation
HM Senn, T Ziegler
Organometallics 23 (12), 2980-2988, 2004
2552004
Terahertz underdamped vibrational motion governs protein-ligand binding in solution
DA Turton, HM Senn, T Harwood, AJ Lapthorn, EM Ellis, K Wynne
Nature communications 5 (1), 3999, 2014
2272014
Toward an alkene hydroamination catalyst: static and dynamic ab initio DFT studies
HM Senn, PE Blöchl, A Togni
Journal of the American Chemical Society 122 (17), 4098-4107, 2000
2192000
QM/MM free-energy perturbation compared to thermodynamic integration and umbrella sampling: Application to an enzymatic reaction
J Kästner, HM Senn, S Thiel, N Otte, W Thiel
Journal of Chemical Theory and Computation 2 (2), 452-461, 2006
1932006
The Fluorine‐Iminium Ion Gauche Effect: Proof of Principle and Application to Asymmetric Organocatalysis
C Sparr, WB Schweizer, HM Senn, R Gilmour
Angewandte Chemie International Edition 48 (17), 3065-3068, 2009
1812009
Selective superoxide generation within mitochondria by the targeted redox cycler MitoParaquat
EL Robb, JM Gawel, D Aksentijević, HM Cochemé, TS Stewart, ...
Free Radical Biology and Medicine 89, 883-894, 2015
1262015
Metal−Metal and Metal−Ligand Bonding at a QTAIM Catastrophe: A Combined Experimental and Theoretical Charge Density Study on the Alkylidyne Cluster Fe3(μ-H)(μ …
LJ Farrugia, HM Senn
The Journal of Physical Chemistry A 114 (51), 13418-13433, 2010
1082010
Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase: a case study for QM/MM molecular dynamics
HM Senn, S Thiel, W Thiel
Journal of chemical theory and computation 1 (3), 494-505, 2005
1032005
QM/MM‐Methoden für biomolekulare Systeme
HM Senn, W Thiel
Angewandte Chemie 121 (7), 1220-1254, 2009
932009
Insight into enzymatic C− F bond formation from QM and QM/MM calculations
HM Senn, D O'Hagan, W Thiel
Journal of the American Chemical Society 127 (39), 13643-13655, 2005
892005
MitoNeoD: a mitochondria-targeted superoxide probe
MM Shchepinova, AG Cairns, TA Prime, A Logan, AM James, AR Hall, ...
Cell chemical biology 24 (10), 1285-1298. e12, 2017
752017
Finite-temperature effects in enzymatic reactions—Insights from QM/MM free-energy simulations
HM Senn, J Kaestner, J Breidung, W Thiel
Canadian Journal of Chemistry 87 (10), 1322-1337, 2009
712009
QTAIM view of metal–metal bonding in di-and trinuclear disulfido carbonyl clusters
LJ Farrugia, C Evans, HM Senn, MM Hanninen, R Sillanpaa
Organometallics 31 (7), 2559-2570, 2012
582012
Exploiting QM/MM capabilities in geometry optimization: A microiterative approach using electrostatic embedding
J Kästner, S Thiel, HM Senn, P Sherwood, W Thiel
Journal of Chemical Theory and Computation 3 (3), 1064-1072, 2007
582007
Experimental electron density and neutron diffraction studies on the polymorphs of sulfathiazole
I Sovago, MJ Gutmann, JG Hill, HM Senn, LH Thomas, CC Wilson, ...
Crystal growth & design 14 (3), 1227-1239, 2014
532014
Controlling interpenetration through linker conformation in the modulated synthesis of Sc metal–organic frameworks
RJ Marshall, CT Lennon, A Tao, HM Senn, C Wilson, D Fairen-Jimenez, ...
Journal of Materials Chemistry A 6 (3), 1181-1187, 2018
512018
Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling
AR Finkelmann, HM Senn, M Reiher
Chemical Science 5 (11), 4474-4482, 2014
482014
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