Project Acronym: D3RTitle: Affiliation: biomedical research foundation, academy of athensPi: Zoe CourniaResearch Field: biochemistry, bioinformatics and life sciences
Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2
by Athanasiou, Christina and Vasilakaki, Sofia and Dellis, Dimitris and Cournia, Zoe
Reference:
Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2 (Athanasiou, Christina and Vasilakaki, Sofia and Dellis, Dimitris and Cournia, Zoe), In Journal of Computer-Aided Molecular Design, 2017.
Bibtex Entry:
@article{Athanasiou2017,
author = {Athanasiou, Christina
and Vasilakaki, Sofia
and Dellis, Dimitris
and Cournia, Zoe},
title = {Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2},
journal = {Journal of Computer-Aided Molecular Design},
year = {2017},
bibyear = {2017},
month = {Nov},
day = {08},
issn = {1573-4951},
doi = {10.1007/s10822-017-0075-9},
url = {https://doi.org/10.1007/s10822-017-0075-9},
}