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Analytical Chemistry

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Lane Votapka

5 results in Authors: Lane Votapka

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

746

Downloads

Analytical Chemistry

Positively bound: Remapping of Increased Positive Charge Drives SARS-CoV-2 Spike Evolution to Optimize its Binding to Cell Surface Receptors

Sang Hoon Kim, Fiona L. Kearns, Mia A. Rosenfeld, Lane Votapka, Lorenzo Casalino, Micah Papanikolas, Rommie E. Amaro, Ronit Freeman

Version 1 posted 19 October 2022

599

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4

Citations

Biological and Medicinal Chemistry

NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation

Andrew Stokely, Lane Votapka, Marcus Hock, Abigail Teitgen, J Andrew McCammon, Andrew McCullough, Rommie Amaro

Version 1 posted 28 May 2024

620

Downloads

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

504

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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

429

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1

Citations