JH
Jacob B. Holmes
NMR crystallographyphysics.chem-phsolid-state NMRtryptophan synthase47/49Ti NMR SpectroscopyavibactamAzabicyclo CompoundsBayesian probabilitybeta-Lactamasesbiochemistry
On Valency
published · living versionsW_he8wu28x·v1 · currentpublished
Machine-Learned NMR Shieldings in Molecular Solids with Built-In Hybrid-Functional Molecular Corrections
with Matthias Kellner, Ruben Rodriguez-Madrid, Pablo A. Unzueta, Gregory J. O. Beran +2
1 version
Preprints & journals
21 papers in the corpus · 2021–2026Atomic-level structure of an amorphous solid dispersion10.26434/chemrxiv.15010694/v1 · Jacob B. Holmes, Daria Torodii, Tommaso Casalini et al.2026 · 0 citationsChemRxiv
NMR crystallography reveals active-site protonation states of Toho-1 β-lactamase in complex with avibactam.42743273 · Williams, Christopher G, Wang, Songlin, Carta, Veronica et al.2026 · 0 citationsProceedings of the National Academy of Sciences of the United States of America. 2026;123(38):e2616547123
Machine-Learned NMR Shieldings in Molecular Solids with Built-In Hybrid-Functional Molecular Corrections2608.21313v1 · Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes et al.2026 · 0 citationsarXivon Valency
Tracking the Early Hydration Reaction of Cementitious Calcium Silicate Hydrate via DNP-Enhanced Solid-State NMR.42370422 · Cowen, X Ray, Georges, Tristan, Holmes, Jacob B et al.2026 · 0 citationsJournal of the American Chemical Society. 2026;148(27):28948-28955
Quantum-corrected NMR crystallography at scale2603.06236v2 · Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes et al.2026 · 0 citationsarXiv
Rapid Assignment of Chemical Shifts From Crystal Structures in Solid-State NMR.41733200 · Rodriguez-Madrid, Ruben, Holmes, Jacob Brian, Emsley, Lyndon2026 · 0 citationsAngewandte Chemie (International ed. in English). 2026;65(14):e25558
Speciation, Structural Refinement, and Distribution of Ti Sites in Titanium Silicalite-1 From 47/49Ti NMR Crystallography at 28.2 Tesla.41733270 · Kaul, Christoph J, Koppe, Jonas, Lätsch, Lukas et al.2026 · 0 citationsAngewandte Chemie (International ed. in English). 2026;65(15):e24232
Determination of key functional structures of an amorphous VHL-based SMARCA2 PROTAC.41184304 · Torodii, Daria, Holmes, Jacob B, Cordova, Manuel et al.2025 · 5 citationsNature communications. 2025;16(1):9694
Polar Triptycene-Based Nonmetal Organic Frameworks Show Enhanced Hydrogen Adsorption.41099168 · O'Shaughnessy, Megan, Qu, Hang, Wang, Xue et al.2026 · 7 citationsJournal of the American Chemical Society. 2025;147(43):39351-39358
A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy.40825152 · Kellner, Matthias, Holmes, Jacob B, Rodriguez-Madrid, Ruben et al.2025 · 12 citationsThe journal of physical chemistry letters. 2025;16(34):8714-8722
Structural changes of cinnarizine-stabilizer core-shell nano- and micro-suspensions following freeze- and spray-drying determined from dynamic nuclear polarization enhanced NMR.40706800 · Badoni, Saumya, Wei, Ran, Vidal, Maria Adobes et al.2025 · 3 citationsJournal of pharmaceutical sciences. 2025;114(10):103915
Three-Dimensional Atomic-Level Structure of an Amorphous Glucagon-Like Peptide-1 Receptor Agonist.40331906 · Torodii, Daria, Cordova, Manuel, Holmes, Jacob B et al.2025 · 6 citationsJournal of the American Chemical Society. 2025;147(20):17077-17087
Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography.39291342 · Holmes, Jacob B, Torodii, Daria, Balodis, Martins et al.2025 · 17 citationsFaraday discussions. 2025;255(0):342-354
Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning.39297322 · Torodii, Daria, Holmes, Jacob B, Moutzouri, Pinelopi et al.2025 · 12 citationsFaraday discussions. 2025;255(0):143-158
Generating models that describe complex disorder: general discussion.39635722 · Ashbrook, Sharon E, Blanc, Frédéric, Brown, Steven P et al.2026 · 1 citationFaraday discussions. 2025;255(0):391-410
Understanding dynamics and mechanisms: general discussion.39656113 · Ashbrook, Sharon E, Blahut, Jan, Blanc, Frédéric et al.2026 · 1 citationFaraday discussions. 2025;255(0):553-582
Observation of 1H-1H J-couplings in fast magic-angle-spinning solid-state NMR spectroscopy.39738036 · Torodii, Daria, Holmes, Jacob B, Grohe, Kristof et al.2025 · 6 citationsNature communications. 2024;15(1):10799
Atomic-resolution chemical characterization of (2x)72-kDa tryptophan synthase via four- and five-dimensional 1H-detected solid-state NMR.35058365 · Klein, Alexander, Rovó, Petra, Sakhrani, Varun V et al.2022 · 52 citationsProceedings of the National Academy of Sciences of the United States of America. 2022;119(4)
Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase α-aminoacrylate intermediate.34996869 · Holmes, Jacob B, Liu, Viktoriia, Caulkins, Bethany G et al.2022 · 56 citationsProceedings of the National Academy of Sciences of the United States of America. 2022;119(2)
Mutation of βGln114 to Ala Alters the Stabilities of Allosteric States in Tryptophan Synthase Catalysis.34595921 · Ghosh, Rittik K, Hilario, Eduardo, Liu, Viktoriia et al.2021 · 13 citationsBiochemistry. 2021;60(42):3173-3186
Residue-specific insights into (2x)72 kDa tryptophan synthase obtained from fast-MAS 1H-detected solid-state NMR10.1101/2021.05.12.443859v1 · Klein, A., Rovó, P., Sakhrani, V. V. et al.2021 · 0 citationsbioRxiv
Career total: at least 47 works. 21 are in this corpus.
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