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Dataset of free energy calculations with a large number of replicas
This repository contains data and simulation models from the paper: "Ensemble-Based Approaches Ensure Reliability and Reproducibility" Shunzhou Wan, Agastya P. Bhati, Alexander... -
Digital Twin in Lumbar Spine
This data is used for biomechanical studies of the lumbar spine -
Dataset of compounds as potential inhibitors for ROS1 kinase
This repository contains structural data from the paper: "The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase" Shunzhou Wan,... -
HRV Dataset
Time dependence of heart rate variability during treadmill running - Data access -
Dataset of drug reproposing for SARS-CoV-2 main protease
This repository contains data and simulation models from the paper: "Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease"... -
CTMD.xlsx
Relevant data of cable temperature mapping model -
Dataset of Isoxazole Amides as SMYD3 Inhibitors
This repository contains structural data from the paper: "Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as... -
Dataset of compounds as potential inhibitors for ROS1 kinase
This repository contains structural data from the paper: "The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase" Shunzhou Wan,... -
HRV Dataset
Time dependence of heart rate variability during treadmill running - Data access
