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Journal of Chemical Theory and Computation|July 11, 2024
Calculating Protein-Ligand Residence Times through State Predictive Information Bottleneck Based Enhanced SamplingSuemin Lee, Dedi Wang, Markus A Seeliger, et al.
Biorxiv : the Preprint Server for Biology|April 25, 2024
Calculating Protein-Ligand Residence Times Through State Predictive Information Bottleneck based Enhanced SamplingSuemin Lee, Dedi Wang, Markus A Seeliger, et al.
Biorxiv : the Preprint Server for Biology|July 17, 2025
Using Time Dependent Rate Analysis to Evaluate the Quality of Machine Learned Reaction Coordinates for Biasing and Computing KineticsNicodemo Mazzaferro, Suemin Lee, Pilar Cossio, et al.
The Journal of Physical Chemistry. B|October 8, 2025
Using Time Dependent Rate Analysis to Evaluate the Quality of Machine Learned Reaction Coordinates for Biasing and Computing KineticsNicodemo Mazzaferro, Suemin Lee, Pilar Cossio, et al.
RSC Advances|November 29, 2023
Modeling selectivity of antimicrobial peptides: how it depends on the presence of host cells and cell densitySuemin Lee, Bethany R Schefter, Sattar Taheri-Araghi, et al.
Proceedings of the National Academy of Sciences of the United States of America|October 6, 2025
Generative AI for computational chemistry: A roadmap to predicting emergent phenomenaPratyush Tiwary, Lukas Herron, Richard John, et al.
Biorxiv : the Preprint Server for Biology|February 9, 2026
<i>Ab initio</i> prediction of RNA structure ensembles with RNAnnealLukas Herron, Yunrui Qiu, Anjali Verma, et al.
Biomedicine & Pharmacotherapy = Biomedecine & Pharmacotherapie|January 15, 2025
Therapeutic effects of CGS21680, a selective A<sub>2A</sub> receptor agonist, via BDNF-related pathways in R106W mutation Rett syndrome modelYoungin Jeong, Min Woo Kim, Seul-Gi Lee, et al.
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