Computational Chemistry and CRISPR Allostery
I use molecular dynamics, docking, Markov state modeling, pathway analysis, and allosteric network analysis to study how molecular perturbations reshape protein conformational …
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In silico Identification and Experimental Validation of Long-range Allosteric Inhibition of Staphylococcus aureus Cas9 by Anti-CRISPR Protein AcrIIA14
Combined computation and experiments to map remote allosteric inhibition of SauCas9 by AcrIIA14, highlighting dynamic inhibitory states and potential routes for allosteric Cas9 …
Untangling the molecular mechanism of SpCas9 catalytic activation
Under-review manuscript mapping SpCas9 activation through simulation and experiments, proposing a gear-and-wedge mechanism for HNH domain relocation and catalytic activation.
shaoyong-lu