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1 |
Studying specificity in protein–glycosaminoglycan recognition with umbrella sampling
Enthalten in Beilstein journal of organic chemistry Bd. 19, 2023: 1933-1946
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vase ‐ kite Equilibrium of Resorcin (4) arene Cavitands Investigated Using Molecular Dynamics Simulations with Ball‐and‐Stick Local Elevation Umbrella Sampling
Enthalten in Helvetica chimica acta Bd. 102, 2019, Nr. 5. 30 S.
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Method Evaluations for Adsorption Free Energy Calculations at the Solid/Water Interface through Metadynamics, Umbrella Sampling, and Jarzynski's Equality
Enthalten in ChemPhysChem Bd. 19, 2018, Nr. 6: 690-702. 13 S.
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Method Evaluations for Adsorption Free Energy Calculations at the Solid/Water Interface through Metadynamics, Umbrella Sampling, and Jarzynski's Equality
Enthalten in ChemPhysChem Bd. 19, 2018, Nr. 6: 668-668. 1 S.
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Front Cover: Method Evaluations for Adsorption Free Energy Calculations at the Solid/Water Interface through Metadynamics, Umbrella Sampling, and Jarzynski's Equality (ChemPhysChem 6/2018)
Enthalten in ChemPhysChem Bd. 19, 2018, Nr. 6: 666-666. 1 S.
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Water‐Exchange Mechanism for Zinc (II), Cadmium (II), and Mercury (II) Ions in Water as Studied by Umbrella‐Sampling Molecular‐Dynamics Simulations
Enthalten in Helvetica chimica acta Bd. 88, 2005, Nr. 3: 461-469. 9 S.
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A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge
Enthalten in Journal of computer aided molecular design Bd. 35, 3.5.2021, Nr. 5, date:5.2021: 667-677
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Binding free energies for the SAMPL8 CB8 “Drugs of Abuse” challenge from umbrella sampling combined with Hamiltonian replica exchange
Enthalten in Journal of computer aided molecular design Bd. 36, 3.1.2022, Nr. 1, date:1.2022: 1-9
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Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host–guest challenges
Enthalten in Journal of computer aided molecular design Bd. 32, 15.10.2018, Nr. 10, date:10.2018: 1075-1086
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Conformational analysis of short polar side-chain amino-acids through umbrella sampling and DFT calculations
Enthalten in Journal of molecular modeling Bd. 22, 26.10.2016, Nr. 11, date:11.2016: 1-12
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