19 citations · 35 across the 10 of their papers we have counts for
3 papers · 1 filter
Accurate and Efficient Structural Ensemble Generation of Macrocyclic Peptides using Internal Coordinate Diffusion
Colin A. Grambow, Hayley Weir, Nathaniel L. Diamant +3
Macrocyclic peptides are an emerging therapeutic modality, yet computational approaches for accurately sampling their diverse 3D ensembles remain challenging due to their conformat…
CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning
Colin A. Grambow, Hayley Weir, Christian N. Cunningham +2
Computational and machine learning approaches to model the conformational landscape of macrocyclic peptides have the potential to enable rational design and optimization. However,…
Improving Graph Generation by Restricting Graph Bandwidth
Nathaniel Diamant, Alex M. Tseng, Kangway V. Chuang +2
Deep graph generative modeling has proven capable of learning the distribution of complex, multi-scale structures characterizing real-world graphs. However, one of the main limitat…