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Hwang W, Austin SL, Blondel A, et al. (2024) CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. The Journal of Physical Chemistry. B
Gartan P, Khorsand F, Mizar P, et al. (2024) Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3. Journal of Chemical Information and Modeling
Buckner J, Liu X, Chakravorty A, et al. (2023) pyCHARMM: Embedding CHARMM Functionality in a Python Framework. Journal of Chemical Theory and Computation
Liu X, Tsang PK, Soellner MB, et al. (2023) QSAR via Multisite λ-Dynamics in the Orphaned TSSK1B Kinase. Protein Science : a Publication of the Protein Society. e4623
Chakravorty A, McCalpin SD, Sahoo BR, et al. (2022) Free Gangliosides Can Alter Amyloid-β Aggregation. The Journal of Physical Chemistry Letters. 9303-9308
MacKenzie DWS, Schaefer A, Steckner J, et al. (2022) A fine balance of hydrophobic-electrostatic communication pathways in a pH-switching protein. Proceedings of the National Academy of Sciences of the United States of America. 119: e2119686119
Peiffer AL, Garlick JM, Joy ST, et al. (2022) Allostery in the dynamic coactivator domain KIX occurs through minor conformational micro-states. Plos Computational Biology. 18: e1009977
Brooks CL, Case DA, Plimpton S, et al. (2021) Classical molecular dynamics. The Journal of Chemical Physics. 154: 100401
Paul TJ, Vilseck JZ, Hayes RL, et al. (2020) Exploring pH Dependent Host/Guest Binding Affinities. The Journal of Physical Chemistry. B
Ding X, Wu Y, Wang Y, et al. (2020) Accelerated CDOCKER with GPUs, parallel simulated annealing and fast Fourier transforms. Journal of Chemical Theory and Computation
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