Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE.

Baumann HM, Horton JT, Henry MM, Travitz A, Ries B, Gowers RJ, Swenson DWH, Pulido I, Rufa D, Dotson DL, Bansal N, Bluck JP, Broughton H, Campbell KA, Cao L, Frieg B, Gapsys V, Göddeke H, Klähn M, Lakkaraju SK, Linker SM, Löhr T, Magarkar A, Pérez-Conesa S, Purkey HE, Saribekyan H, Scheen J, Schindler CEM, Steinbrecher T, Stern CD, Suriana P, Swope WC, Tresadern G, Tsidilkovski L, Wei B, Williams AH, Wu Y, Zhang I, Chodera JD, Eastwood JRB, Mobley DL, Alibay I

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DOI: 10.1021/acs.jcim.6c00089
Published: 2026 Jun 8
Container: Journal of chemical information and modeling
Publisher: Not recorded
Open access: yes

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Cite this work

BibTeX

@article{allodium:10.1021/acs.jcim.6c00089,
  title = {Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE.},
  author = {Baumann HM and Horton JT and Henry MM and Travitz A and Ries B and Gowers RJ and Swenson DWH and Pulido I and Rufa D and Dotson DL and Bansal N and Bluck JP and Broughton H and Campbell KA and Cao L and Frieg B and Gapsys V and Göddeke H and Klähn M and Lakkaraju SK and Linker SM and Löhr T and Magarkar A and Pérez-Conesa S and Purkey HE and Saribekyan H and Scheen J and Schindler CEM and Steinbrecher T and Stern CD and Suriana P and Swope WC and Tresadern G and Tsidilkovski L and Wei B and Williams AH and Wu Y and Zhang I and Chodera JD and Eastwood JRB and Mobley DL and Alibay I},
  year = {2026},
  journal = {Journal of chemical information and modeling},
  doi = {10.1021/acs.jcim.6c00089},
  url = {https://doi.org/10.1021/acs.jcim.6c00089}
}

RIS

TY  - JOUR
TI  - Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE.
AU  - Baumann HM
AU  - Horton JT
AU  - Henry MM
AU  - Travitz A
AU  - Ries B
AU  - Gowers RJ
AU  - Swenson DWH
AU  - Pulido I
AU  - Rufa D
AU  - Dotson DL
AU  - Bansal N
AU  - Bluck JP
AU  - Broughton H
AU  - Campbell KA
AU  - Cao L
AU  - Frieg B
AU  - Gapsys V
AU  - Göddeke H
AU  - Klähn M
AU  - Lakkaraju SK
AU  - Linker SM
AU  - Löhr T
AU  - Magarkar A
AU  - Pérez-Conesa S
AU  - Purkey HE
AU  - Saribekyan H
AU  - Scheen J
AU  - Schindler CEM
AU  - Steinbrecher T
AU  - Stern CD
AU  - Suriana P
AU  - Swope WC
AU  - Tresadern G
AU  - Tsidilkovski L
AU  - Wei B
AU  - Williams AH
AU  - Wu Y
AU  - Zhang I
AU  - Chodera JD
AU  - Eastwood JRB
AU  - Mobley DL
AU  - Alibay I
PY  - 2026
JO  - Journal of chemical information and modeling
DO  - 10.1021/acs.jcim.6c00089
UR  - https://doi.org/10.1021/acs.jcim.6c00089
ER  -

APA

HM, B., JT, H., MM, H., A, T., B, R., RJ, G., DWH, S., I, P., D, R., DL, D., N, B., JP, B., H, B., KA, C., L, C., B, F., V, G., H, G., M, K., SK, L., SM, L., T, L., A, M., S, P., HE, P., H, S., J, S., CEM, S., T, S., CD, S., P, S., WC, S., G, T., L, T., B, W., AH, W., Y, W., I, Z., JD, C., JRB, E., DL, M., & I, A. (2026). Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE.. Journal of chemical information and modeling. https://doi.org/10.1021/acs.jcim.6c00089

Source records

pubmed · retrieved 2026-09-25T13:57:02.627Z