UCBShift 2.0: Bridging the Gap from Backbone to Side Chain Protein Chemical Shift Prediction for Protein Structures.

Autor: Ptaszek AL; Christian Doppler Laboratory for High-Content Structural Biology and Biotechnology, Department of Structural and Computational Biology, Max Perutz Laboratories, University of Vienna, Campus Vienna Biocenter 5, Vienna 1030, Austria.; Laboratory of Computer-Aided Molecular Design, Division of Medicinal Chemistry, Otto-Loewi Research Center, Medical University of Graz, Neue Stiftintalstr. 6/III, A-8010 Graz, Austria., Li J; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States., Konrat R; Christian Doppler Laboratory for High-Content Structural Biology and Biotechnology, Department of Structural and Computational Biology, Max Perutz Laboratories, University of Vienna, Campus Vienna Biocenter 5, Vienna 1030, Austria., Platzer G; MAG-LAB GmbH, Karl-Farkas-Gasse 22, Vienna 1030, Austria., Head-Gordon T; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.; Departments of Bioengineering and Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2024 Nov 20; Vol. 146 (46), pp. 31733-31745. Date of Electronic Publication: 2024 Nov 12.

Selective Methods Promote Protein Solid-State NMR.

Autor: Han B; Interdisciplinary Institute of NMR and Molecular Sciences, School of Chemistry and Chemical Engineering, State Key Laboratory of Refractories and Metallurgy, Wuhan University of Science and Technology, Wuhan 430081, P. R. China., Yang J; Interdisciplinary Institute of NMR and Molecular Sciences, School of Chemistry and Chemical Engineering, State Key Laboratory of Refractories and Metallurgy, Wuhan University of Science and Technology, Wuhan 430081, P. R. China.; National Center for Magnetic Resonance in Wuhan, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan 430071, P. R. China., Zhang Z; Interdisciplinary Institute of NMR and Molecular Sciences, School of Chemistry and Chemical Engineering, State Key Laboratory of Refractories and Metallurgy, Wuhan University of Science and Technology, Wuhan 430081, P. R. China.

Publikováno v: The journal of physical chemistry letters [J Phys Chem Lett] 2024 Nov 14; Vol. 15 (45), pp. 11300-11311. Date of Electronic Publication: 2024 Nov 04.

Integrating ¹⁹ F Distance Restraints for Accurate Protein Structure Determination by Magic Angle Spinning NMR Spectroscopy.

Autor: Runge BR; University of Delaware, Department of Chemistry and Biochemistry, Newark, Delaware 19716, United States.; Pittsburgh Center for HIV Protein Interactions, University of Pittsburgh School of Medicine, 1051 Biomedical Science Tower 3, 3501 Fifth Avenue, Pittsburgh, Pennsylvania 15261, United States., Zadorozhnyi R; University of Delaware, Department of Chemistry and Biochemistry, Newark, Delaware 19716, United States.; Pittsburgh Center for HIV Protein Interactions, University of Pittsburgh School of Medicine, 1051 Biomedical Science Tower 3, 3501 Fifth Avenue, Pittsburgh, Pennsylvania 15261, United States., Quinn CM; University of Delaware, Department of Chemistry and Biochemistry, Newark, Delaware 19716, United States., Russell RW; University of Delaware, Department of Chemistry and Biochemistry, Newark, Delaware 19716, United States.; Pittsburgh Center for HIV Protein Interactions, University of Pittsburgh School of Medicine, 1051 Biomedical Science Tower 3, 3501 Fifth Avenue, Pittsburgh, Pennsylvania 15261, United States., Lu M; Pittsburgh Center for HIV Protein Interactions, University of Pittsburgh School of Medicine, 1051 Biomedical Science Tower 3, 3501 Fifth Avenue, Pittsburgh, Pennsylvania 15261, United States.; Department of Structural Biology, University of Pittsburgh School of Medicine, 3501 Fifth Avenue, Pittsburgh, Pennsylvania 15261, United States., Antolínez S; University of Delaware, Department of Chemistry and Biochemistry, Newark, Delaware 19716, United States., Struppe J; Bruker Biospin Corporation, 15 Fortune Drive, Billerica, Massachusetts 01821, United States., Schwieters CD; Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 12A, Bethesda, Maryland 20892, United States., Byeon IL; Pittsburgh Center for HIV Protein Interactions, University of Pittsburgh School of Medicine, 1051 Biomedical Science Tower 3, 3501 Fifth Avenue, Pittsburgh, Pennsylvania 15261, United States.; Department of Structural Biology, University of Pittsburgh School of Medicine, 3501 Fifth Avenue, Pittsburgh, Pennsylvania 15261, United States., Hadden-Perilla JA; University of Delaware, Department of Chemistry and Biochemistry, Newark, Delaware 19716, United States., Gronenborn AM; Pittsburgh Center for HIV Protein Interactions, University of Pittsburgh School of Medicine, 1051 Biomedical Science Tower 3, 3501 Fifth Avenue, Pittsburgh, Pennsylvania 15261, United States.; Department of Structural Biology, University of Pittsburgh School of Medicine, 3501 Fifth Avenue, Pittsburgh, Pennsylvania 15261, United States., Polenova T; University of Delaware, Department of Chemistry and Biochemistry, Newark, Delaware 19716, United States.; Pittsburgh Center for HIV Protein Interactions, University of Pittsburgh School of Medicine, 1051 Biomedical Science Tower 3, 3501 Fifth Avenue, Pittsburgh, Pennsylvania 15261, United States.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2024 Nov 06; Vol. 146 (44), pp. 30483-30494. Date of Electronic Publication: 2024 Oct 23.

Investigating Different Dynamic pHP1α States in Their KCl-Mediated Liquid-Liquid Phase Separation (LLPS) Using Solid-State NMR (SSNMR) and Molecular Dynamic (MD) Simulations.

Autor: Chin SY; Centre of High Field NMR Spectroscopy and Imaging, Nanyang Technological University, 21 Nanyang Link, 637371 Singapore., Chen Y; Department of Biology, Shenzhen MSU-BIT University, Shenzhen, Guangdong Province 518172, China., Zhao L; Department of Biology, Shenzhen MSU-BIT University, Shenzhen, Guangdong Province 518172, China., Liu X; Department of Biology, Shenzhen MSU-BIT University, Shenzhen, Guangdong Province 518172, China., Chng CP; School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, 637798 Singapore., Soman A; School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, 637551 Singapore., Nordenskiöld L; School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, 637551 Singapore., Huang C; School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, 637798 Singapore., Shi X; Department of Biology, Shenzhen MSU-BIT University, Shenzhen, Guangdong Province 518172, China., Xue K; Centre of High Field NMR Spectroscopy and Imaging, Nanyang Technological University, 21 Nanyang Link, 637371 Singapore.; School of Physical and Mathematical Science, Nanyang Technological University, 21 Nanyang Link, 637371 Singapore.

Publikováno v: The journal of physical chemistry. B [J Phys Chem B] 2024 Oct 24; Vol. 128 (42), pp. 10451-10459. Date of Electronic Publication: 2024 Oct 10.

Rapid Characterization of Structural and Behavioral Changes of Therapeutic Proteins by Relaxation and Diffusion ¹ H-SOFAST NMR Experiments.

Autor: Xu X; Analytical Research & Development, MRL, Merck & Co., Inc., Rahway, New Jersey 07065, United States., Poggetto GD; Analytical Research & Development, MRL, Merck & Co., Inc., Rahway, New Jersey 07065, United States., McCoy M; Quantitative Biosciences, MRL, Merck & Co., Inc., Rahway, New Jersey 07065, United States., Reibarkh M; Analytical Research & Development, MRL, Merck & Co., Inc., Rahway, New Jersey 07065, United States., Trigo-Mourino P; Analytical Research & Development, MRL, Merck & Co., Inc., Boston, Massachusetts 02115, United States.

Publikováno v: Analytical chemistry [Anal Chem] 2024 Oct 15; Vol. 96 (41), pp. 16322-16329. Date of Electronic Publication: 2024 Oct 02.