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Simulating Multiple Substrate-Binding Events by γ-Glutamyltransferase Using Accelerated Molecular Dynamics.
Journal of Physical Chemistry B,
124(45), 10104-10116.
https://doi.org/10.1021/acs.jpcb.0c06907
Bengtsen, T., Holm, V. L., Kjølbye, L. R., Midtgaard, S. R., Johansen, N. T., Tesei, G., Bottaro, S.
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Structure and dynamics of a nanodisc by integrating NMR, SAXS and SANS experiments with molecular dynamics simulations.
eLife,
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Structure, DFT based investigations on vibrational and nonlinear optical behavior of a new guanidinium cobalt thiocyanate complex.
Structural Chemistry,
31(1), 103-114.
https://doi.org/10.1007/s11224-019-01380-3
Munro, L., Ladefoged, L. K., Padmanathan, V., Andersen, S.
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Conformational changes in the 5-HT3A receptor extracellular domain measured by voltage-clamp fluorometry.
Molecular Pharmacology,
96(6), 720-734.
https://doi.org/10.1124/mol.119.116657
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Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model.
Journal of Chemical Theory and Computation,
15(11), 6213-6224.
https://doi.org/10.1021/acs.jctc.9b00721
Kjolbye, L. R., Laustsen, A., Vestergaard, M., Periole, X., De Maria, L., Svendsen, A., Coletta, A.
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Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation.
Journal of Chemical Information and Modeling,
59(5), 1977-1987.
https://doi.org/10.1021/acs.jcim.8b00857
Vestergaard, M.
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Structure and Dynamics of Cinnamycin-Lipid Complexes: Mechanisms of Selectivity for Phosphatidylethanolamine Lipids.
ACS Omega,
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https://doi.org/10.1021/acsomega.9b02949
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Substrate and inhibitor binding to the serotonin transporter: Insights from computational, crystallographic, and functional studies.
Neuropharmacology,
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https://doi.org/10.1016/j.neuropharm.2019.02.030
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Tungsten Iodide Clusters as Singlet Oxygen Photosensitizers: Exploring the Domain of Resonant Energy Transfer at 1 eV.
The Journal of Physical Chemistry A,
123(9), 1730-1739.
https://doi.org/10.1021/acs.jpca.9b00541
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Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method.
International Journal of Quantum Chemistry,
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https://doi.org/10.1002/qua.25639
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A direct interaction of cholesterol with the dopamine transporter prevents its out-to-inward transition.
PLOS Computational Biology,
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Cholesterol binding to a conserved site modulates conformation, pharmacology and transport kinetics of the human serotonin transporter.
Journal of Biological Chemistry,
293(10), 3510-3523.
https://doi.org/10.1074/jbc.M117.809046