Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection.
- DOI
- 10.1021/acs.jctc.5c02127
- Published
- 2026 May 26
- Container
- Journal of chemical theory and computation
- Publisher
- Not recorded
- Open access
- yes
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Cite this work
BibTeX
@article{allodium:10.1021/acs.jctc.5c02127,
title = {Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection.},
author = {Wingbermühle S and Biswas AD and Bonanni D and Shugaeva T and Gadioli D and Beránek J and Frumenzio G and Querciagrossa L and Piserchia A and Accordi G and Lunghini F and Talarico C and Emerson A and Martinovič J and Rosario Beccari A and Palermo G and Lindahl E},
year = {2026},
journal = {Journal of chemical theory and computation},
doi = {10.1021/acs.jctc.5c02127},
url = {https://doi.org/10.1021/acs.jctc.5c02127}
}RIS
TY - JOUR TI - Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection. AU - Wingbermühle S AU - Biswas AD AU - Bonanni D AU - Shugaeva T AU - Gadioli D AU - Beránek J AU - Frumenzio G AU - Querciagrossa L AU - Piserchia A AU - Accordi G AU - Lunghini F AU - Talarico C AU - Emerson A AU - Martinovič J AU - Rosario Beccari A AU - Palermo G AU - Lindahl E PY - 2026 JO - Journal of chemical theory and computation DO - 10.1021/acs.jctc.5c02127 UR - https://doi.org/10.1021/acs.jctc.5c02127 ER -
APA
S, W., AD, B., D, B., T, S., D, G., J, B., G, F., L, Q., A, P., G, A., F, L., C, T., A, E., J, M., A, R. B., G, P., & E, L. (2026). Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection.. Journal of chemical theory and computation. https://doi.org/10.1021/acs.jctc.5c02127
Source records
- pubmed · retrieved 2026-09-26T04:20:42.867Z
- europe-pmc · retrieved 2026-09-26T04:20:42.851Z