Johannes Kästner

Papers authored by Johannes Kästner

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2012 Johannes Kästner

Umbrella integration with higher-order correction terms

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Nahren Mascarenhas, Johannes Kästner

Are different stoichiometries feasible for complexes between lymphotoxin-alpha and tumor necrosis factor receptor 1?

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2011 T. P. M. Goumans, Johannes Kästner

Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling

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Jan Meisner, Judith B. Rommel, Johannes Kästner

Kinetic isotope effects calculated with the instanton method

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Judith B. Rommel, Johannes Kästner

The Fragmentation–Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations

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Johannes Kästner

Umbrella sampling

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Judith B. Rommel, Johannes Kästner

Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature

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C. J. Tynan, S. K. Roberts, D. J. Rolfe, D. T. Clarke, H. H. Loeffler, J. Kastner

, M. D. Winn, P. J. Parker, M. L. Martin-Fernandez

Human Epidermal Growth Factor Receptor (EGFR) Aligned on the Plasma Membrane Adopts Key Features of Drosophila EGFR Asymmetry

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Judith B. Rommel, T. P. M. Goumans, Johannes Kästner

Locating Instantons in Many Degrees of Freedom

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2010 Theodorus P. M. Goumans, Johannes Kästner

Hydrogen-Atom Tunneling Could Contribute to H2 Formation in Space

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Johannes Kästner

, Paul Sherwood

The ribosome catalyzes peptide bond formation by providing high ionic strength

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T. P. M. Goumans, J. Kästner

Tunneln von Wasserstoffatomen kann zur Bildung von H2 im Weltraum beitragen

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2009 Johannes Kästner

, Joanne M. Carr, Thomas W. Keal, Walter Thiel, Adrian Wander, Paul Sherwood

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

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Hans Martin Senn, Johannes Kästner

, Jürgen Breidung, Walter Thiel

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

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Johannes Kästner

, Hannes H. Loeffler, Selene K. Roberts, Marisa L. Martin-Fernandez, Martyn D. Winn

Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics

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Johannes Kästner

Umbrella integration in two or more reaction coordinates

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T. P. M. Goumans, C. Richard A. Catlow, Wendy A. Brown, Johannes Kästner

, Paul Sherwood

An embedded cluster study of the formation of water on interstellar dust grains

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2008 Johannes Kästner

, Paul Sherwood

Superlinearly converging dimer method for transition state search

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2007 Johannes Kästner

, Stephan Thiel, Hans Martin Senn, Paul Sherwood, Walter Thiel

Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding

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Johannes Kästner

, Peter E. Blöchl

Ammonia Production at the FeMo Cofactor of Nitrogenase: Results from Density Functional Theory

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Papers authored by Johannes Kästner