Wei Lu Email & Phone Number

Houston, TX, US

Laguna Hills, CA, US

Beijing, CN

• Modeling protein dynamics with deep learning.
• Led the development of an equivariant deep generative model, DynamicBind, for accurate and efficient prediction of protein conformational change upon ligand binding.Developing bespoke models for high-value.
• Adapted DynamicBind to meet diverse objectives within the high-value pipeline.

Beijing, CN

• Learning the interaction between proteins and ligands.
• Developed a state-of-the-art deep learning model, TankBind, that could simultaneously predict the protein-ligand binding structure and binding affinity. (NeurIPS2022 spotlight)Initiated two first-in-class drug.
• Led the whole process of hit discovery for two FIC pipelines.
• Screened billions of virtual compounds, purchased hundreds of compounds, resulting in the identification of several promising hit molecules for further development.

Houston, TX, US

• Folding of membrane protein inside bilayer
• Found the membrane protein GlpG folds via sequential insertion of helical hairpins through simulations and the result was later confirmed by a follow up experiment.
• Constructed the folding and unfolding free energy landscape that explained the paradox of high kinetic stability and low thermodynamic stability.Development of GPU-accelerated OpenAWSEM and Open3SPN
• Implemented the associated memory, water mediated, structure and energy model (AWSEM) using OpenMM; Encoded the DNA model 3SPN into the OpenAWSEM.
• The resulted forcefield is 100 times faster than state-of-art simulation models with reasonable accuracies.
• Developed new potentials that enable the study of the effect of saturable disulfide bond in disulfide rich proteins.

Doctor Of Philosophy - Phd, Computational Biophysics

Bachelor'S Degree, Computer Science And Physics