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المؤلفون: Kelpšas, Vinardas, Caldararu, Octav, Blakeley, Matthew P., Coquelle, Nicolas, Wierenga, Rikkert K., Ryde, Ulf, von Wachenfeldt, Claes, Oksanen, Esko
المصدر: IUCrJ eSSENCE: The e-Science Collaboration. 8(Pt 4):633-643
مصطلحات موضوعية: Naturvetenskap, Biologi, Biokemi och molekylärbiologi, Natural Sciences, Biological Sciences, Biochemistry and Molecular Biology
الوصول الحر: https://lup.lub.lu.se/record/919ad478-3766-416d-a4bd-db7afa71e590Test
http://dx.doi.org/10.1107/S2052252521004619Test -
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المؤلفون: Wallerstein, Johan, Ekberg, Vilhelm, Misini Ignjatović, Majda, Kumar, Rohit, Caldararu, Octav, Peterson, Kristoffer, Wernersson, Sven, Brath, Ulrika, Leffler, Hakon, Oksanen, Esko, Logan, Derek T., Nilsson, Ulf J., Ryde, Ulf, Akke, Mikael
المصدر: Journal of the American Chemical Society eSSENCE: The e-Science Collaboration. 1(4):484-500
مصطلحات موضوعية: Conformational entropy, Drug design, Ligand binding specificity, Molecular recognition, Solvation entropy, Thermodynamics, Naturvetenskap, Biologi, Biokemi och molekylärbiologi, Natural Sciences, Biological Sciences, Biochemistry and Molecular Biology
الوصول الحر: https://lup.lub.lu.se/record/a924bb95-ad56-4664-9b89-72e719a29214Test
http://dx.doi.org/10.1021/jacsau.0c00094Test -
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المؤلفون: Caldararu, Octav, Ekberg, Vilhelm, Logan, Derek T., Oksanen, Esko, Ryde, Ulf
المصدر: Acta Crystallographica Section D: Structural Biology eSSENCE: The e-Science Collaboration. 77:1099-1115
مصطلحات موضوعية: Ensemble refinement, Ligand dynamics, Molecular-dynamics simulations, qFit-ligand, X-ray crystal structures, Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry
الوصول الحر: https://lup.lub.lu.se/record/b095bc87-0886-4428-bef5-78959e9932b2Test
http://dx.doi.org/10.1107/S2059798321006513Test -
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المؤلفون: Caldararu, Octav, Misini Ignjatovic, Majda, Oksanen, Esko, Ryde, Ulf
المصدر: RSC Advances eSSENCE: The e-Science Collaboration. 10:8435-8443
مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry
وصف الملف: electronic
الوصول الحر: https://lup.lub.lu.se/record/de76e44e-9b87-4295-886e-826519adfefbTest
https://portal.research.lu.se/files/84188207/water_md_cryst_264.pdfTest
http://dx.doi.org/10.1039/c9ra09601aTest -
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المؤلفون: Cao, Lili, Caldararu, Octav, Ryde, Ulf
المصدر: Journal of Biological Inorganic Chemistry eSSENCE: The e-Science Collaboration. 25(6):847-861
مصطلحات موضوعية: Nitrogen fixation, Nitrogenase, QM/MM, Quantum refinement, S2B dissociation, Naturvetenskap, Kemi, Oorganisk kemi, Natural Sciences, Chemical Sciences, Inorganic Chemistry
وصف الملف: electronic
الوصول الحر: https://lup.lub.lu.se/record/dfc1c656-b807-4ce9-a5af-db60a9af443fTest
https://portal.research.lu.se/files/84187598/vcryst_269.pdfTest
http://dx.doi.org/10.1007/s00775-020-01813-zTest -
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المؤلفون: Cao, Lili, Börner, Melanie C., Bergmann, Justin, Caldararu, Octav, Ryde, Ulf
المصدر: Inorganic Chemistry eSSENCE: The e-Science Collaboration. 58(15):9672-9690
مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry
الوصول الحر: https://lup.lub.lu.se/record/a972e49a-aaad-465f-b5aa-3b94be7f0130Test
http://dx.doi.org/10.1021/acs.inorgchem.9b00400Test -
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المؤلفون: Caldararu, Octav, Kumar, Rohit, Oksanen, Esko, Logan, Derek T., Ryde, Ulf
المصدر: Physical Chemistry Chemical Physics eSSENCE: The e-Science Collaboration. 21(33):18149-18160
مصطلحات موضوعية: Naturvetenskap, Biologi, Biokemi och molekylärbiologi, Natural Sciences, Biological Sciences, Biochemistry and Molecular Biology
وصف الملف: electronic
الوصول الحر: https://lup.lub.lu.se/record/75222373-ff4d-43e2-a6f8-ac88360ba0a8Test
https://portal.research.lu.se/files/84187711/bfact_entropy_256.pdfTest
http://dx.doi.org/10.1039/c9cp02504aTest -
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المؤلفون: Caldararu, Octav, Manzoni, Francesco, Oksanen, Esko, Logan, Derek T., Ryde, Ulf
المصدر: Acta Crystallographica Section D: Structural Biology eSSENCE: The e-Science Collaboration. 75:368-380
مصطلحات موضوعية: Galectin-3, Hydrogen atoms, Lytic polysaccharide monooxygenase, Neutron crystallography, Quantum chemistry, Quantum refinement, Refinement, Naturvetenskap, Biologi, Strukturbiologi, Natural Sciences, Biological Sciences, Structural Biology
وصف الملف: electronic
الوصول الحر: https://lup.lub.lu.se/record/d8875ecd-36c0-4bca-bb56-35cc78f5fc3aTest
https://portal.research.lu.se/files/84187811/cqu_251.pdfTest
http://dx.doi.org/10.1107/S205979831900175XTest -
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المؤلفون: Verteramo, Maria Luisa, Stenström, Olof, Ignjatović, Majda Misini, Caldararu, Octav, Olsson, Martin A., Manzoni, Francesco, Leffler, Hakon, Oksanen, Esko, Logan, Derek T., Nilsson, Ulf J., Ryde, Ulf, Akke, Mikael
المصدر: Journal of the American Chemical Society eSSENCE: The e-Science Collaboration. 141(5):2012-2026
مصطلحات موضوعية: Naturvetenskap, Biologi, Biokemi och molekylärbiologi, Natural Sciences, Biological Sciences, Biochemistry and Molecular Biology
وصف الملف: electronic
الوصول الحر: https://lup.lub.lu.se/record/eb020fd0-ab65-413e-9da8-c3f70d034755Test
https://portal.research.lu.se/files/84187781/hyp_249.pdfTest
http://dx.doi.org/10.1021/jacs.8b11099Test -
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المؤلفون: Caldararu, Octav, Oksanen, Esko, Ryde, Ulf, Hedegård, Erik D.
المصدر: Chemical Science eSSENCE: The e-Science Collaboration. 10(2):576-586
مصطلحات موضوعية: Naturvetenskap, Kemi, Polymerkemi, Natural Sciences, Chemical Sciences, Polymer Chemistry
الوصول الحر: https://lup.lub.lu.se/record/d4a0055f-6dba-49f5-8299-71f330ba68d4Test
http://dx.doi.org/10.1039/c8sc03980aTest