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Journal of Chemical Theory and Computation|March 4, 2025
Advancing Multiscale Molecular Modeling with Machine Learning-Derived ElectrostaticsJonathan A Semelak, Ignacio Pickering, Kate Huddleston, et al.Biochemistry|March 8, 2012
Solution structure of Mycobacterium tuberculosis NmtR in the apo state: insights into Ni(II)-mediated allosteryChul Won Lee, Dhruva K Chakravorty, Feng-Ming James Chang, et al.Chemmedchem|May 1, 2022
Anticancer Agents Derived from Cyclic Thiosulfonates: Structure-Reactivity and Structure-Activity RelationshipsAmanda F Ghilardi, Elham Yaaghubi, Renan B Ferreira, et al.Nature Communications|October 17, 2025
AQuaRef: machine learning accelerated quantum refinement of protein structuresRoman Zubatyuk, Malgorzata Biczysko, Kavindri Ranasinghe, et al.Biorxiv : the Preprint Server for Biology|July 29, 2024
AQuaRef: Machine learning accelerated quantum refinement of protein structuresRoman Zubatyuk, Malgorzata Biczysko, Kavindri Ranasinghe, et al.Journal of Chemical Theory and Computation|January 9, 2023
AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation PathwaysHsu-Chun Tsai, Tai-Sung Lee, Abir Ganguly, et al.Insect Biochemistry and Molecular Biology|November 6, 2008
Molecular and functional characterization of a juvenile hormone acid methyltransferase expressed in the corpora allata of mosquitoesJaime G Mayoral, Marcela Nouzova, Michiyo Yoshiyama, et al.ACS Omega|January 5, 2026
Understanding the Fidelity and Specificity of DNA Polymerase IBill R Miller, Andrew V Yeager, Jake A Collins, et al.Biochemistry|September 20, 2006
Exploring the role of the active site cysteine in human muscle creatine kinasePan-Fen Wang, Allen J Flynn, Mor M Naor, et al.International Journal of Molecular Sciences|April 3, 2021
Biflavonoid-Induced Disruption of Hydrogen Bonds Leads to Amyloid-β DisaggregationPeter K Windsor, Stephen P Plassmeyer, Dominic S Mattock, et al.Pageof 37