Understanding the Differences of Danusertib’s Residence Time in Aurora Kinases A/B: Dissociation Paths and Key Residues Identified using Conventional and Enhanced Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

Understanding the Differences of Danusertib’s Residence Time in Aurora Kinases A/B: Dissociation Paths and Key Residues Identified using Conventional and Enhanced Molecular Dynamics Simulations

Published:2024-06-10 Issue:12 Volume:64 Page:4759-4772
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Bravo-Moraga Felipe¹,Bedoya Mauricio²³^ORCID,Vergara-Jaque Ariela¹⁴^ORCID,Alzate-Morales Jans¹^ORCID

Affiliation:

1. Center for Bioinformatics, Simulation and Modeling (CBSM), Faculty of Engineering, Universidad de Talca, 1 Poniente 1141, 3466706 Talca, Chile

2. Centro de Investigación de Estudios Avanzados del Maule (CIEAM), Vicerrectoría de Investigación y Postgrado, Universidad Católica del Maule, Talca 3466706, Chile

3. Laboratorio de Bioinformática y Química Computacional (LBQC), Departamento de Medicina Traslacional, Facultad de Medicina, Universidad Católica del Maule, Talca 3466706, Chile

4. Millennium Nucleus of Ion Channel-Associated Diseases (MiNICAD), 8380453 Santiago, Chile

Funder

Instituto Millenium

Fondo Nacional de Desarrollo Cient?fico y Tecnol?gico

Agencia Nacional de Investigaci?n y Desarrollo

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00387

Reference54 articles.

1. A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories

2. Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein–Ligand Residence Times

3. Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8

4. Residence Time Prediction of Type 1 and 2 Kinase Inhibitors from Unbinding Simulations