A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.

R package that provide interactive graphical interface for metabolic profiling

Scansite searches for motifs within proteins that are likely to be phosphorylated by specific protein kinases or bind to domains such as SH2 domains, 14-3-3 domains or PDZ domains.

Protein Preparation for PELE

Scansite searches for motifs within proteins that are likely to be phosphorylated by specific protein kinases or bind to domains such as SH2 domains, 14-3-3 domains or PDZ domains.

thesis packaging with R functions used.

OPLS parameters for perfluoroalkanes in Foyer format. Source: Watkins and Jorgensen, J. Phys. Chem. A, 105, 2001 pp 4118-4125 http://dx.doi.org/10.1021/jp004071w

This is a public repo to accompany the paper submission and meta-analysis of untargeted metabolomics data from heart failure patients.