SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

Lane W. Votapka, Andrew M. Stokely, Anupam A. Ojha, Rommie E. Amaro. SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine. Journal of Chemical Information and Computer Sciences, 62(13):3253-3262, 2022. [doi]

Abstract

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