Computational Chemistry | Feiying Chen

AI-driven and Phenotype-based Drug Design

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

My earlier work focused on molecular generation, allosteric regulation, CRISPR-Cas9 conformational dynamics, and computational-experimental workflows for drug discovery. I am especially interested in phenotype-based drug design, where cellular response, molecular mechanism, and perturbation design are linked into one therapeutic discovery loop.

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.