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Theoretical and Computational Chemistry

An introductory tutorial to the SEEKR2 (Simulation enabled estimation of kinetic rates v. 2) multiscale milestoning software [Article v1.0]

Anupam Ojha, Lane Votapka, Gary Huber, Shang Gao, Rommie Amaro

Version 1 posted 04 September 2023

514

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1

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Theoretical and Computational Chemistry

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

Anupam Anand Ojha, Lane Votapka, Rommie Amaro

Version 2 posted 16 October 2023

547

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