Kinesin-14 motors are a special class of the kinesin family proteins that walk toward the minus end along the microtubule. It has the reverse directionality compared to the general conventional kinesins. The motility of kinesin-14 has been found to depend on the ionic strength. That is, when the ionic strength changes,...
Ritaban Halder, A. Warshel· Proceedings of the National...· 0 citations
A structural database that systematically maps the complete activation trajectories of pharmaceutically relevant targets, encompassing TS, IS, and all connecting conformational ensembles is presented, offering multiple strategic advantages for drug discovery.
Current structure-based drug design generative models often struggle to faithfully recapitulate genuine ligand-protein binding interactions. Instead, under the coupling of implicit learning architectures and biased training data, they tend to learn spurious statistical correlations. To address this, we propose EIP-Diff...
Huabin Du, Mingyang Wang, M. Luo et al.· Journal of the American Chem...· 0 citations
A PLM-assisted physics-driven approach is presented that utilizes atomistic molecular dynamics simulations and automated path searching to efficiently obtain the complete kinetic insights, including the transition state structures, for the conformational changes of Cas before DNA cleavage.
