Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society
2025-06-01
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| Series: | ACS Omega |
| Online Access: | https://doi.org/10.1021/acsomega.5c03809 |
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| _version_ | 1849429596655583232 |
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| author | Anthony T. Bogetti Darian T. Yang Hannah E. Piston David N. LeBard Lillian T. Chong |
| author_facet | Anthony T. Bogetti Darian T. Yang Hannah E. Piston David N. LeBard Lillian T. Chong |
| author_sort | Anthony T. Bogetti |
| collection | DOAJ |
| format | Article |
| id | doaj-art-8a09fa0be2834327852dd38e50cc9f89 |
| institution | Kabale University |
| issn | 2470-1343 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | American Chemical Society |
| record_format | Article |
| series | ACS Omega |
| spelling | doaj-art-8a09fa0be2834327852dd38e50cc9f892025-08-20T03:28:18ZengAmerican Chemical SocietyACS Omega2470-13432025-06-011025276172762410.1021/acsomega.5c03809Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble SimulationsAnthony T. Bogetti0Darian T. Yang1Hannah E. Piston2David N. LeBard3Lillian T. Chong4Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania, United StatesDepartment of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania, United StatesDepartment of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania, United StatesOpenEye, Cadence Molecular Sciences, Santa Fe, New Mexico, United StatesDepartment of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania, United Stateshttps://doi.org/10.1021/acsomega.5c03809 |
| spellingShingle | Anthony T. Bogetti Darian T. Yang Hannah E. Piston David N. LeBard Lillian T. Chong Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations ACS Omega |
| title | Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations |
| title_full | Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations |
| title_fullStr | Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations |
| title_full_unstemmed | Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations |
| title_short | Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations |
| title_sort | lessons learned from a ligand unbinding stress test for weighted ensemble simulations |
| url | https://doi.org/10.1021/acsomega.5c03809 |
| work_keys_str_mv | AT anthonytbogetti lessonslearnedfromaligandunbindingstresstestforweightedensemblesimulations AT dariantyang lessonslearnedfromaligandunbindingstresstestforweightedensemblesimulations AT hannahepiston lessonslearnedfromaligandunbindingstresstestforweightedensemblesimulations AT davidnlebard lessonslearnedfromaligandunbindingstresstestforweightedensemblesimulations AT lilliantchong lessonslearnedfromaligandunbindingstresstestforweightedensemblesimulations |