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1 |
Exploring the Cys62–Cys69 disulfide bridge in human thioredoxin: insights from quantum mechanics and molecular dynamics simulations
Enthalten in Structural chemistry 27.5.2025: 1-13
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2 |
Computational Chemistry
Lewars, Errol G.. - Cham : Springer International Publishing, Imprint: Springer, 2024, 4th ed. 2024
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3 |
Relational quantum mechanics, causal composition, and molecular structure
Enthalten in Foundations of chemistry 20.6.2024: 1-18
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4 |
Rational truncation, mutation, and halogenation of bradykinin neuropeptides as potent ACEII inhibitors by integrating molecular dynamics simulations, quantum mechanics calculations, and in vitro assays
Enthalten in Zhongguo-Huaxuehui (Taiwan): Journal of the Chinese Chemical Society 22.07.2022. 9 S.
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5 |
On the Ontological Status of Molecular Structure: Is it Possible to Reconcile Molecular Chemistry with Quantum Mechanics?
Enthalten in Foundations of science 3.3.2022: 1-17
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6 |
A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship
Enthalten in Frontiers of chemical science and engineering 30.6.2021: 1-16
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7 |
Quantum Mechanics in Drug Discovery
New York, NY : Springer US, 2020, 1st edition 2020
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8 |
Using the Semiempirical Quantum Mechanics in Improving the Molecular Docking: A Case Study with CDK2
Enthalten in Molecular informatics Bd. 39, 2020, Nr. 9. 10 S.
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9 |
SAMPL7: Host–guest binding prediction by molecular dynamics and quantum mechanics
Enthalten in Journal of computer aided molecular design 5.11.2020: 1-15
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10 |
Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes
Cham : Springer International Publishing, 2019, 2nd edition 2019
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