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Theoretical and Computational Chemistry

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Milestoning

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3 results in Keywords: Milestoning

Theoretical and Computational Chemistry

Predicting Ligand Binding Kinetics Using a Markovian Milestoning with Voronoi Tessellations Multiscale Approach

Benjamin Jagger, Anupam Anand Ojha, Rommie Amaro

Version 1 posted 12 May 2020

612

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1

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Theoretical and Computational Chemistry

Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach

Benjamin R. Jagger, Christoper T. Lee, Rommie Amaro

Version 1 posted 02 July 2018

661

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Theoretical and Computational Chemistry

SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

Lane Votapka, Andrew Stokely, Anupam Ojha, Rommie Amaro

Version 2 posted 26 April 2022

737

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