Rongfeng Zou

Responsibilities: • Building virtual screening workflows • Developing docking algorithms • Improving FEP methods Achievements: • Built a virtual screening workflows, optimized details, and participated in frontend and backend development, resulting in one of the company's flagship products. • Developed bias docking and optimization algorithms, enhancing the performance and applicability of open-source docking software. • Improved the stability of FEP.

Responsibilities: • Development and optimization of PET tracers. Achievements: • Developed a method to determine the stacking binding mode of ligands to fibril structures. • Utilized computational simulation methods to obtain reliable binding modes. • Contributed to the publication of one article.

Responsibilities: • Computer-Aided Drug Design (CADD) • Binding pose prediction • Improvement of Free Energy Perturbation (FEP) methods Achievements: • Developed a binding pose prediction tool (XPose, https://xtalpi.com/en/id4gibbs), which is widely used in almost all the projects in the company. • Integrated the Fragment-Based Drug Discovery (FBDD) approach with molecule generation, computational ranking, and robotic synthesis to establish a new modality for modern drug discovery. • Participated in ~50 drug discovery projects, solved technical challenges in projects, including binding pose prediction and free energy calculation, significantly advancing drug development.

Responsibilities: • Conducting academic research on the dynamic properties of the GPCR system • Computer-aided drug design • Virtual screening • Relative/absolute free energy calculations • Development of free energy calculation methods Achievements: • Published two research articles • Developed a virtual screening workflow based on open-source programs • Created a path-based method for absolute free energy calculation • Developed a method to quickly obtain reasonable dissociation paths for small molecules

Major: Theoretical Chemistry and Biology PhD thesis: Computational Studies of Protein-ligand Systems Using Enhanced Sampling Methods

Using enhanced sampling methods to study complex dynamics (eg., rare events) in biological systems.

Major: Applied Chemistry Research interest: peptide self-assembly, peptide drugs, peptide materials