QligFEP: an automated workflow for small molecule free energy calculations in Q

Citation
Jespers, W., Esguerra, M., Åqvist, J., & Gutiérrez-de-Terán, H. (2019). QligFEP: an automated workflow for small molecule free energy calculations in Q. Journal of Cheminformatics, 11(1). https://doi.org/10.1186/s13321-019-0348-5
DOI:
DOI: 10.1186/s13321-019-0348-5
Year of publication:
2019
Authors participating in BCBHub:
Hugo Gutiérrez de Terán Castañón