Allostery | Feiying Chen

Computational Chemistry and CRISPR Allostery

Sun, 07 Jun 2026 00:00:00 +0000

I use molecular dynamics, docking, Markov state modeling, pathway analysis, and allosteric network analysis to study how molecular perturbations reshape protein conformational states. This direction grew from work on SauCas9 inhibition by AcrIIA14, SpCas9 catalytic activation, and allosteric knowledgebase construction.

In silico Identification and Experimental Validation of Long-range Allosteric Inhibition of Staphylococcus aureus Cas9 by Anti-CRISPR Protein AcrIIA14

Thu, 01 May 2025 00:00:00 +0000

Citation. Feiying Chen et al. In silico Identification and Experimental Validation of Long-range Allosteric Inhibition of Staphylococcus aureus Cas9 by Anti-CRISPR Protein AcrIIA14. International Journal of Biological Macromolecules, 2025.

The work uses molecular simulation and wet-lab validation to explain how AcrIIA14 can remotely regulate SauCas9 catalytic activity, supporting the design of controllable CRISPR systems and Cas9 allosteric inhibitors.

ASD2023: Toward an integrated allosteric knowledgebase

Fri, 05 Jan 2024 00:00:00 +0000

Citation. Jixiao He, Xinyi Liu, Chunhao Zhu, Jinyin Zha, Qian Li, Mingzhu Zhao, Jiacheng Wei, Feiying Chen, et al. ASD2023: towards the integrating landscapes of allosteric knowledgebase. Nucleic Acids Research, 2024.

ASD2023 extends the Allosteric Database from curated entries toward an integrated research platform for allosteric target discovery, mechanistic analysis, and drug development.