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1
المصدر: Journal of Computational Chemistry eSSENCE: The e-Science Collaboration. 39(7):361-372
مصطلحات موضوعية: factor Xa, ferritin, ligand-binding affinities, MM/GBSA, p38α MAP kinase, system truncation, Naturvetenskap, Kemi, Fysikalisk kemi, Natural Sciences, Chemical Sciences, Physical Chemistry, Biologi, Biokemi och molekylärbiologi, Biological Sciences, Biochemistry and Molecular Biology
وصف الملف: electronic
الوصول الحر: https://lup.lub.lu.se/record/dfd63698-d939-4af2-980a-e4831791b444Test
https://portal.research.lu.se/files/42439687/230_mmgbsa_trunc.pdfTest
http://dx.doi.org/10.1002/jcc.25120Test -
2دورية أكاديمية
المؤلفون: Jeongtae Son (10652081), Dongsup Kim (50568)
مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, protein-ligand binding affinities P., drug discovery, protein-ligand binding affinities, GraphBAR, data augmentation, protein-ligand binding affinity, graph convolutional, docking simulation data, novel deep-learning-based predictio.
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3دورية أكاديمية
المؤلفون: Jeongtae Son (10652081), Dongsup Kim (50568)
مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, protein-ligand binding affinities P., drug discovery, protein-ligand binding affinities, GraphBAR, data augmentation, protein-ligand binding affinity, graph convolutional, docking simulation data, novel deep-learning-based predictio.
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4دورية أكاديمية
المؤلفون: Jeongtae Son (10652081), Dongsup Kim (50568)
مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, protein-ligand binding affinities P., drug discovery, protein-ligand binding affinities, GraphBAR, data augmentation, protein-ligand binding affinity, graph convolutional, docking simulation data, novel deep-learning-based predictio.
العلاقة: https://figshare.com/articles/journal_contribution/Best_performance_of_each_model_/14422211Test
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5
المصدر: Journal of Computer-Aided Molecular Design. 31(1):87-106
مصطلحات موضوعية: COSMO-RS, Density-functional theory, Dispersion corrections, DLPNO–CCSD(T), Host–guest systems, Ligand-binding affinities, SAMPL5, Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry
الوصول الحر: https://lup.lub.lu.se/record/ca53bb69-639b-410e-8758-706190ce3ac3Test
http://dx.doi.org/10.1007/s10822-016-9957-5Test -
6دورية أكاديمية
المؤلفون: Goel, Himanshu, Hazel, Anthony, Ustach, Vincent D., Jo, Sunhwan, Yu, Wenbo, MacKerell, Alexander D.
المصدر: 12 ; 25 ; 8844 ; 8858
مصطلحات موضوعية: free energy perurbation (FEP), protein-ligand binding affinities, site identification by ligand competitive saturation (SILCS), Drug Discovery
العلاقة: Chemical Science; http://hdl.handle.net/10713/16157Test
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7
المؤلفون: Ciancetta, Antonella, Genheden, Samuel, Ryde, Ulf
المصدر: Journal of Computer-Aided Molecular Design. 25(8):729-742
مصطلحات موضوعية: QM/MM, Ligand-binding affinities, Ruthenium, Anticancer drugs, Cathepsin B, Continuum solvation, QM/MM-PBSA, Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry
وصف الملف: electronic
الوصول الحر: https://lup.lub.lu.se/record/2252728Test
https://portal.research.lu.se/files/3163780/3412395.pdfTest
http://dx.doi.org/10.1007/s10822-011-9448-7Test -
8دورية أكاديمية
المؤلفون: Serhat Is, Yusuf, Yurtsever, Mine, Ekhteiari Salmas, Ramin, Durdagi, Serdar, Stein, Matthias
المصدر: Serhat Is , Y , Yurtsever , M , Ekhteiari Salmas , R , Durdagi , S & Stein , M 2018 , ' A QM protein–ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R) ' , Journal of Biomolecular Structure and Dynamics , vol. 36 , no. 10 , pp. 2668-2677 . https://doi.org/10.1080/07391102.2017.1365772Test
مصطلحات موضوعية: computer aided drug design, DFT, GPCRs, ligand binding affinities, Protein–ligand interactions, quantum mechanics calculations
الإتاحة: https://doi.org/10.1080/07391102.2017.1365772Test
https://kclpure.kcl.ac.uk/portal/en/publications/c8d9a202-0153-4209-bd54-a8df29c13411Test
http://www.scopus.com/inward/record.url?scp=85028552846&partnerID=8YFLogxKTest -
9صورة
المؤلفون: Jeongtae Son (10652081), Dongsup Kim (50568)
مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, protein-ligand binding affinities P., drug discovery, protein-ligand binding affinities, GraphBAR, data augmentation, protein-ligand binding affinity, graph convolutional, docking simulation data, novel deep-learning-based predictio.
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10صورة
المؤلفون: Jeongtae Son (10652081), Dongsup Kim (50568)
مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, protein-ligand binding affinities P., drug discovery, protein-ligand binding affinities, GraphBAR, data augmentation, protein-ligand binding affinity, graph convolutional, docking simulation data, novel deep-learning-based predictio.