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All papers authored by Lane Votapka

This paper was not found in any repository; the policy of its publisher is unknown or unclear.

2024 Anupam Anand Ojha

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, Lane William Votapka

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, Gary Alexander Huber

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, Rommie Elizabeth Amaro

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An Introductory Tutorial to the SEEKR2 (Simulation Enabled Estimation of Kinetic Rates V. 2) Multiscale Milestoning Software [Article v1.0]

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2023 Anupam Anand Ojha

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, Ambuj Srivastava, Lane William Votapka

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, Rommie E. Amaro

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Selectivity and Ranking of Tight-Binding JAK-STAT Inhibitors Using Markovian Milestoning with Voronoi Tessellations

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Anupam Anand Ojha

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, Lane William Votapka

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, Rommie Elizabeth Amaro

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QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations

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2022 Abraham Muñiz‐Chicharro

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, Lane W. Votapka

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, Rommie E. Amaro

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, Rebecca C. Wade

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Brownian dynamics simulations of biomolecular diffusional association processes

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Matthew M. Copeland

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, Hung N. Do, Lane Votapka

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, Keya Joshi, Jinan Wang

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, Rommie E. Amaro

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, Yinglong Miao

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Gaussian Accelerated Molecular Dynamics in OpenMM

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Lane W. Votapka

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, Andrew M. Stokely

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, Anupam A. Ojha

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, Rommie E. Amaro

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SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

2021 Lane Votapka

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, Andrew Stokely, Anupam Ojha, Rommie Amaro

SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM 7.5 Molecular Dynamics Engine

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2017 Lane W. Votapka

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, Benjamin R. Jagger, Alexandra L. Heyneman, Rommie E. Amaro

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SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Computational Tool to Estimate Molecular Kinetics and Its Application to Trypsin–Benzamidine Binding

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