Atomistic simulations often struggle to capture the full conformational landscape of biomolecular complexes on experimentally relevant timescales, leaving gaps in our understanding of functionally relevant thermodynamics and kinetics. Cryo-electron microscopy (cryo-EM) provides high-resolution structural snapshots span...
Anupam Anand Ojha, Praveen Ranganath Prabhakar, I. Andricioaei et al.· bioRxiv· 0 citations
Drug-target association and dissociation rates often determine in vivo efficacy more than affinity alone. The association rate kon, however, is computationally challenging to predict since the productive encounter is a rare event in a large translational and orientational search space, which lies beyond the reach of co...
Anupam Anand Ojha, Gary A. Huber, S. Dutta et al.· bioRxiv· 0 citations
The ability of cryo-electron microscopy (cryo-EM) to interrogate the atomic structure and motion of biomolecules has motivated the development of a wide range of algorithms for heterogeneity analysis. However, evaluating and comparing these methods remains challenging because ground-truth structures are generally unkno...
J. Feathers, Robert C. Heeter, Geoffrey Woollard et al.· bioRxiv· 2 citations
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