Mutation-Driven Remodeling of the LRRK2 Kinase Free-Energy Landscape and Its Consequences for Conformational Transitions and Inhibitor Binding Affinity

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: Rajesh Ghosh
DOI: 10.5281/zenodo.18264977
Cited by: 0

Abstract

All input files of cMD, 1D Umbrella Sampling with smd, 2D Umbrella sampling with smd, Metadynamics and bfee2

Fields of Study & Subjects

Protein Structure and Dynamics Parkinson's Disease Mechanisms and Treatments Computational Drug Discovery Methods

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
16 January 2026