Marco Klähn
Marco Klähn
Senior Researcher, Institute of Chemical Engineering and Science, A*STAR, Singapore
Verifierad e-postadress på ices.a-star.edu.sg
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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
2082006
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
1852005
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
1742006
IR spectra of phosphate ions in aqueous solution: predictions of a DFT/MM approach compared with observations
M Klähn, G Mathias, C Kötting, M Nonella, J Schlitter, K Gerwert, P Tavan
The Journal of Physical Chemistry A 108 (29), 6186-6194, 2004
1482004
On the different roles of anions and cations in the solvation of enzymes in ionic liquids
M Klähn, GS Lim, A Seduraman, P Wu
Physical Chemistry Chemical Physics 13 (4), 1649-1662, 2011
1362011
What determines the miscibility of ionic liquids with water? Identification of the underlying factors to enable a straightforward prediction
M Klähn, C Stüber, A Seduraman, P Wu
The Journal of Physical Chemistry B 114 (8), 2856-2868, 2010
972010
Magnesium-cationic dummy atom molecules enhance representation of DNA polymerase β in molecular dynamics simulations: Improved accuracy in studies of structural features and …
P Oelschlaeger, M Klahn, WA Beard, SH Wilson, A Warshel
Journal of molecular biology 366 (2), 687-701, 2007
872007
How ion properties determine the stability of a lipase enzyme in ionic liquids: A molecular dynamics study
M Klähn, GS Lim, P Wu
Physical Chemistry Chemical Physics 13 (41), 18647-18660, 2011
782011
Theoretical IR spectroscopy based on QM/MM calculations provides changes in charge distribution, bond lengths, and bond angles of the GTP ligand induced by the Ras-protein
M Klähn, J Schlitter, K Gerwert
Biophysical journal 88 (6), 3829-3844, 2005
692005
What Determines CO2 Solubility in Ionic Liquids? A Molecular Simulation Study
M Klahn, A Seduraman
The Journal of Physical Chemistry B 119 (31), 10066-10078, 2015
682015
A new concise expression for the free energy of a reaction coordinate
J Schlitter, M Klähn
The Journal of chemical physics 118 (5), 2057-2060, 2003
552003
A force field for guanidinium-based ionic liquids that utilizes the electron charge distribution of the actual liquid: A molecular simulation study
M Klähn, A Seduraman, P Wu
The Journal of Physical Chemistry B 112 (35), 10989-11004, 2008
432008
Impact of ionic liquids in aqueous solution on bacterial plasma membranes studied with molecular dynamics simulations
GS Lim, J Zidar, DW Cheong, S Jaenicke, M Klähn
The Journal of Physical Chemistry B 118 (35), 10444-10459, 2014
402014
The free energy of a reaction coordinate at multiple constraints: a concise formulation
J Schlitter, M Klähn
Molecular Physics 101 (23-24), 3439-3443, 2003
352003
Transformations in plasma membranes of cancerous cells and resulting consequences for cation insertion studied with molecular dynamics
M Klähn, M Zacharias
Physical Chemistry Chemical Physics 15 (34), 14427-14441, 2013
332013
A model for self-diffusion of guanidinium-based ionic liquids: a molecular simulation study
M Klähn, A Seduraman, P Wu
The Journal of Physical Chemistry B 112 (44), 13849-13861, 2008
302008
Mobility and association of ions in aqueous solutions: the case of imidazolium based ionic liquids
M Bešter-Rogač, MV Fedotova, SE Kruchinin, M Klähn
Physical Chemistry Chemical Physics 18 (41), 28594-28605, 2016
282016
How the spontaneous insertion of amphiphilic imidazolium-based cations changes biological membranes: a molecular simulation study
GS Lim, S Jaenicke, M Klähn
Physical Chemistry Chemical Physics 17 (43), 29171-29183, 2015
252015
Extraction of tryptophan with ionic liquids studied with molecular dynamics simulations
A Seduraman, P Wu, M Klähn
The Journal of Physical Chemistry B 116 (1), 296-304, 2012
242012
Proton transfer between tryptophan and ionic liquid solvents studied with molecular dynamics simulations
M Klähn, A Seduraman, P Wu
The Journal of Physical Chemistry B 115 (25), 8231-8241, 2011
242011
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Artiklar 1–20