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Journal of Chemical Information and Modeling|March 6, 2026
QUICK and Robust ESP and RESP Charges for Computational Biochemistry: Open-Source GPU ImplementationVikrant Tripathy, Etienne Palos, Kenneth M Merz, et al.Protein Science : a Publication of the Protein Society|November 30, 2006
Critical assessment of quantum mechanics based energy restraints in protein crystal structure refinementNing Yu, Xue Li, Guanglei Cui, et al.The Journal of Physical Chemistry. A|August 22, 2018
Probing the Structures of Solvent-Complexed Ions Formed in Electrospray Ionization Using Cryogenic Infrared Photodissociation SpectroscopyMatthew R Bell, Vinícius Wilian D Cruzeiro, Adam P Cismesia, et al.Journal of Chemical Information and Modeling|December 28, 2017
Investigation of Nascent Base Pair and Polymerase Behavior in the Presence of Mismatches in DNA Polymerase I Using Molecular DynamicsAndrew Yeager, Kathryn Humphries, Ellen Farmer, et al.Archives of Biochemistry and Biophysics|December 14, 2005
Structural analysis of ligand binding and catalysis in chorismate lyaseNatasha Smith, Adrian E Roitberg, Eva Rivera, et al.Biochimica Et Biophysica Acta|April 30, 2013
Kinetics and computational studies of ligand migration in nitrophorin 7 and its Δ1-3 mutantAna Oliveira, Alessandro Allegri, Axel Bidon-Chanal, et al.ACS Chemical Neuroscience|December 23, 2022
Elucidating the Protonation State of the γ-Secretase Catalytic DyadDulce C Guzmán-Ocampo, Rodrigo Aguayo-Ortiz, José-Luis Velasco-Bolom, et al.Journal of Chemical Theory and Computation|December 30, 2022
Accurate Metal-Imidazole InteractionsZhen Li, Lin Frank Song, Gaurav Sharma, et al.Biochemistry|June 2, 2017
Mechanism of Formation of the Nonstandard Product in the Prenyltransferase Reaction of the G115T Mutant of FtmPT1: A Case of Reaction Dynamics Calling the Shots?Li-Li Pan, Lin Frank Song, Yipu Miao, et al.The Journal of Biological Chemistry|June 9, 2026
An N-terminal amphipathic helix governs activity and conformational dynamics of Nramp metal transportersMajid Jafari, Hongyan Zhao, Yao Zhang, et al.Pageof 37