Johannes Kästner - Dissemin

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Papers authored by Johannes Kästner

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2006 Johannes Kästner

ORCID

, Walter Thiel

Analysis of the statistical error in umbrella sampling simulations by umbrella integration

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

Johannes Kästner

ORCID

, Hans Martin Senn, Stephan Thiel, Nikolaj Otte, Walter Thiel

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction

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This paper was not found in any repository, but could be made available legally by the author.

2005 Johannes Kästner

ORCID

, Walter Thiel

Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”

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This paper was not found in any repository, but could be made available legally by the author.

Johannes Kästner

ORCID

, Peter E. Blöchl

Towards an Understanding of the Workings of Nitrogenase from DFT Calculations

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This paper was not found in any repository, but could be made available legally by the author.

Johannes Kästner

ORCID

, Sascha Hemmen, Peter E. Blöchl

Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

Johannes Kästner

ORCID

, Peter E. Blöchl

Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory

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