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Proceedings of the National Academy of Sciences of the United States of America|July 23, 2026
The quantum ensemble variational optimization algorithm: Applications to molecular inverse designFrancesco Calcagno, Delmar G A Cabral, Ivan Rivalta, et al.
Biochemistry|September 18, 2015
NH3 Binding to the S2 State of the O2-Evolving Complex of Photosystem II: Analogue to H2O Binding during the S2 → S3 TransitionMikhail Askerka, David J Vinyard, Gary W Brudvig, et al.
The Journal of Investigative Dermatology|May 16, 2025
A triple-action inhibitory mechanism of allosteric TYK2-specific inhibitorsJimin Wang, Ivan B Lomakin, Victor S Batista, et al.
Protein Science : a Publication of the Protein Society|September 30, 2017
On the relationship between cumulative correlation coefficients and the quality of crystallographic data setsJimin Wang, Gary W Brudvig, Victor S Batista, et al.
Biophysical Journal|December 5, 2021
Distinct allosteric pathways in imidazole glycerol phosphate synthase from yeast and bacteriaFederica Maschietto, Aria Gheeraert, Andrea Piazzi, et al.
Journal of the American Chemical Society|September 25, 2024
Rapid Quantification of Protein Secondary Structure Composition from a Single Unassigned 1D 13C Nuclear Magnetic Resonance SpectrumHaote Li, Marcus D Tuttle, Kurt W Zilm, et al.
The Journal of Physical Chemistry. B|August 29, 2023
Connected Component Analysis of Dynamical Perturbation Contact NetworksAria Gheeraert, Claire Lesieur, Victor S Batista, et al.
The Journal of Physical Chemistry Letters|July 7, 2023
Proton-Tunneling Dynamics along Low-Barrier Hydrogen Bonds: A Full-Dimensional Instanton Study of 6-Hydroxy-2-formylfulvenePablo E Videla, Lidor Foguel, Patrick H Vaccaro, et al.
Journal of Chemical Information and Modeling|January 30, 2024
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular GenerationGregory W Kyro, Anton Morgunov, Rafael I Brent, et al.
The Journal of Physical Chemistry. A|November 3, 2011
Ultrafast vibrational frequency shifts induced by electronic excitations: naphthols in low dielectric mediaDequan Xiao, Mirabelle Prémont-Schwarz, Erik T J Nibbering, et al.
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