Author

Jianxiang Huang

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Open access Sep 2026

A dynamically frustrated allosteric checkpoint consistent with conformational proofreading in CRISPR–Cas9

Abstract CRISPR–Cas9 DNA cleavage requires R-loop extension to activate the histidine–asparagine–histidine (HNH) nuclease domain, yet how heteroduplex maturation gates catalytic commitment remains unclear. Using extensive molecular dynamics simulations across seven experimentally trapped heteroduplex states (6–18 nt),...

Jian-Xiang Huang, Jia-Cheng Wei, Hua-Zhang Chen et al. · Nucleic Acids Research · 0 citations

Jul 2026

Local Geometry Recovers but Cooperative Structure Does Not: Residue-Resolved Limits of All-Atom Reconstruction from Single-Bead Coarse-Grained Disordered Protein Ensembles.

The benchmark quantifies which atomistic properties can be recovered after projecting a single-bead coarse-grained force field ensemble into all-atom space and identifies improved CG geometric encoding and sequence-conditioned AI priors as the directions for further progress.

Jianxiang Huang, Xin Qiao, Ning Liu et al. · Journal of Chemical Informat... · 0 citations

#computer vision Nov 2025

Improving the predictive performance of binding affinities and poses for protein–cyclic peptide complexes through fine-tuned MM/PBSA(GBSA)-based methods

Abstract Cyclic peptides represent a highly promising class of biopharmaceutical scaffolds. The screening of cyclic peptides against protein targets can be greatly facilitated using computational approaches, especially molecular docking. However, it remains a crucial challenge to accurately predict protein–cyclic pepti...

Huifeng Zhao, Jianxiang Huang, Gaoqi Weng et al. · Briefings Bioinform. · 10 citations