Multiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning

por Votapka, Lane W., Amaro, Rommie E.
Publicado 2015

Two Relations to Estimate Membrane Permeability Using Milestoning

por Votapka, Lane W., Lee, Christopher T., Amaro, Rommie E.
Publicado 2016

SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

por Votapka, Lane W., Stokely, Andrew M., Ojha, Anupam A., Amaro, Rommie E.
Publicado 2022

Bridging scales through multiscale modeling: a case study on protein kinase A

por Boras, Britton W., Hirakis, Sophia P., Votapka, Lane W., Malmstrom, Robert D., Amaro, Rommie E., McCulloch, Andrew D.
Publicado 2015

A Computational Assay that Explores the Hemagglutinin/Neuraminidase Functional Balance Reveals the Neuraminidase Secondary Site as a Novel Anti-Influenza Target

por Amaro, Rommie E., Ieong, Pek U, Huber, Gary, Dommer, Abigail, Steven, Alasdair C., Bush, Robin M., Durrant, Jacob D., Votapka, Lane W.
Publicado 2018