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  • 1-10 ل  487 نتائج ل ""QUANTUM theory""
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Academic Journal

Comparative assessment of physics-based in silico methods to calculate relative solubilities.

  • Authors : Suarez AG; Bayer AG, Pharmaceuticals, Structural Biology & Computational Design, Wuppertal, Germany.; Bayer AG, Crop Science, Data Science, Monheim, Germany.

Subjects: Solvents*/Solvents*/Solvents*/chemistry ; Solubility* ; Quantum Theory*

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2024 Oct 29; Vol. 38 (1), pp. 36. Date of Electronic Publication: 2024 Oct 29.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium:

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Academic Journal

Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.

  • Authors : Danilack AD; Biomedical Research, Novartis, 181 Massachusetts Avenue, Cambridge, MA, 02139, USA. .; Dickson CJ

Subjects: Machine Learning* ; Drug Design* ; Quantum Theory*

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2024 May 01; Vol. 38 (1), pp. 21. Date of Electronic Publication: 2024 May 01.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium:

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Electronic Resource

Explicit Construction of Local Hidden Variables for Any Quantum Theory Up to Any Desired Accuracy

Subjects: Chapter

  • Source: Allori, V. (Ed.), Synthese Library, p.175-191. Springer. [ISBN 978-3-030-99641-3]

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Academic Journal

Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals.

  • Authors : Paciotti R; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy. .; Marrone A

Subjects: Quantum Theory* ; DNA*; Ligands

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2023 Dec; Vol. 37 (12), pp. 707-719. Date of Electronic Publication: 2023 Sep 25.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium:

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Academic Journal

From probabilistic mechanics to quantum theory

  • Authors : Klein, U; University of Linz - Johannes Kepler Universität Linz (JKU)

Subjects: Quantum-classical relation; Ensemble theory; Quantization

  • Source: ISSN: 2196-5609 ; EISSN: 2196-5617.

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  • 1-10 ل  487 نتائج ل ""QUANTUM theory""