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Chemical Science|June 2, 2023
Experiment-guided molecular simulations define a heterogeneous structural ensemble for the PTPN11 tandem SH2 domainsMichelangelo Marasco, John Kirkpatrick, Teresa Carlomagno, et al.The Journal of Biological Chemistry|July 20, 2002
Structure and flexibility of Streptococcus agalactiae hyaluronate lyase complex with its substrate. Insights into the mechanism of processive degradation of hyaluronanLuciane V Mello, Bert L De Groot, Songlin Li, et al.Biophysical Journal|July 5, 2005
Probing conformational disorder in neurotensin by two-dimensional solid-state NMR and comparison to molecular dynamics simulationsHenrike Heise, Sorin Luca, Bert L de Groot, et al.The Journal of General Physiology|June 15, 2023
Interactions between selectivity filter and pore helix control filter gating in the MthK channelWojciech Kopec, Andrew S Thomson, Bert L de Groot, et al.The Journal of Chemical Physics|May 3, 2019
Identification of kinetic order parameters for non-equilibrium dynamicsFabian Paul, Hao Wu, Maximilian Vossel, et al.The Journal of Physical Chemistry. B|April 27, 2021
Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy CalculationsHannah M Baumann, Vytautas Gapsys, Bert L de Groot, et al.The Journal of Biological Chemistry|May 7, 2002
Mechanism of hyaluronan degradation by Streptococcus pneumoniae hyaluronate lyase. Structures of complexes with the substrateMark J Jedrzejas, Luciane V Mello, Bert L de Groot, et al.Journal of the American Chemical Society|February 6, 2014
CO2 and O2 distribution in Rubisco suggests the small subunit functions as a CO2 reservoirMichiel van Lun, Jochen S Hub, David van der Spoel, et al.Journal of the American Chemical Society|December 15, 2022
Ion-Induced Transient Potential Fluctuations Facilitate Pore Formation and Cation Transport through Lipid MembranesDavid Roesel, Maksim Eremchev, Chetan S Poojari, et al.Journal of Chemical Theory and Computation|September 23, 2022
Chemical Space Exploration with Active Learning and Alchemical Free EnergiesYuriy Khalak, Gary Tresadern, David F Hahn, et al.Pageof 28