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SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

https://doi.org/10.1021/acs.jcim.2c00501

Votapka, Lane W. ; Stokely, Andrew M. ; Ojha, Anupam A. ; Amaro, Rommie E. ( June 2022 , Journal of Chemical Information and Modeling)

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A Computational Assay that Explores the Hemagglutinin/Neuraminidase Functional Balance Reveals the Neuraminidase Secondary Site as a Novel Anti-Influenza Target

https://doi.org/10.1021/acscentsci.8b00666

Amaro, Rommie E. ; Ieong, Pek U. ; Huber, Gary ; Dommer, Abigail ; Steven, Alasdair C. ; Bush, Robin M. ; Durrant, Jacob D. ; Votapka, Lane W. ( November 2018 , ACS Central Science)

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Two Relations to Estimate Membrane Permeability Using Milestoning

https://doi.org/10.1021/acs.jpcb.6b02814

Votapka, Lane W. ; Lee, Christopher T. ; Amaro, Rommie E. ( August 2016 , The Journal of Physical Chemistry B)

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