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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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2 |
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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3 |
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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4 |
Free-energy calculations in condensed matter: from early challenges to the advent of umbrella sampling
Enthalten in Archive for history of exact sciences Bd. 78, 12.6.2024, Nr. 5, date:9.2024: 479-522
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5 |
Imidazole[1,5-a]pyridine derivatives as EGFR tyrosine kinase inhibitors unraveled by umbrella sampling and steered molecular dynamics simulations
Enthalten in Scientific reports Bd. 14, 28.5.2024, Nr. 1, date:12.2024: 1-16
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Administration
