Concepedia

Marco Klähn

MK

25

Publications

1.9K

Citations

22

H-Index

2003

Active since

Affiliations

Institute of High Performance Computing(Current)

Institute of Chemical and Engineering Sciences

Agency for Science, Technology and Research

Ruhr University Bochum

University of Southern California

Marco Klähn is an author at Institute of High Performance Computing specializing in biophysics, engineering, and molecular dynamics.

Top concepts

BiophysicsEngineeringMolecular DynamicsChemistryNatural SciencesBiochemistryPhysical ChemistryComputational ChemistryChemical KineticsMolecular Simulation

Publications per year

2003–2024

25

Publications

25

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

Marco Klähn, Edina Rosta, Arieh Warshel · Journal of the American Chemical Society · 2006 · 207 citations

Protein Chemistry, Biosynthesis, Engineering +14

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

Marco Klähn, Sonja Braun‐Sand, Edina Rosta et al. · The Journal of Physical Chemistry B · 2005 · 181 citations · Full text

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

Edina Rosta, Marco Klähn, Arieh Warshel · The Journal of Physical Chemistry B · 2006 · 165 citations

Engineering, Computational Chemistry, Molecular Design +17

IR Spectra of Phosphate Ions in Aqueous Solution: Predictions of a DFT/MM Approach Compared with Observations

Marco Klähn, Gerald Mathias, Carsten Kötting et al. · The Journal of Physical Chemistry A · 2004 · 161 citations

Engineering, Independent Hydration Shells, Absorption Spectroscopy +25

On the different roles of anions and cations in the solvation of enzymes in ionic liquids

Marco Klähn, Geraldine S. Lim, Abirami Seduraman et al. · Physical Chemistry Chemical Physics · 2010 · 151 citations

Engineering, Chemistry, Molecular Dynamics +16

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