About me

Recent work Experience

• Lead of Scientific Development, Deep Origin, 2023 - present

• Senior Scientist, Atomwise 2019-2023

Academic Experience:

• Postdoctoral Research Associate, Rice University, USA, 2017 - 2020

• Postdoctoral Research Scholar, University of Chicago, USA, 2013 - 2017

• Summer Research Fellow, University of Maryland, USA, Summer 2013

• Visiting Scholar, The Scripps Research Institute, CA, USA, Summer 2007 

Publications

• "AI is a viable alternative to high throughput screening: a 318-target study." Scientific reports 14, no. 1 (2024): 7526.

• "Artificial intelligence-powered discovery of small molecules inhibiting CTLA-4 in cancer." BJC reports 2, no. 1 (2024): 4.

• "AI-powered discovery of a novel p53-Y220C reactivator." Frontiers in Oncology 13 (2023): 1229696.

• "Discovery of a cryptic pocket in the AI-predicted structure of PPM1D phosphatase explains the binding site and potency of its allosteric inhibitors." Frontiers in molecular biosciences 10 (2023): 1171143.

• "Frustrated peptide chains at the fibril tip control the kinetics of growth of amyloid-β fibrils." Proceedings of the National Academy of Sciences 118, no. 38 (2021): e2110995118.

• "CTLA-4 in regulatory T cells for cancer immunotherapy." Cancers 13, no. 6 (2021): 1440.

• "Mesoscopic protein-rich clusters host the nucleation of mutant p53 amyloid fibrils." Proceedings of the National Academy of Sciences 118, no. 10 (2021): e2015618118.

• "OpenAWSEM with Open3SPN2: A fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations." PLoS computational biology 17, no. 2 (2021): e1008308.

• "AWSEM-Suite: a protein structure prediction server based on template-guided, coevolutionary-enhanced optimized folding landscapes." Nucleic acids research 48, no. W1 (2020): W25-W30.

• "Braiding topology and the energy landscape of chromosome organization proteins." Proceedings of the National Academy of Sciences 117, no. 3 (2020): 1468-1477.

• "Unusual organization of I-BAR proteins on tubular and vesicular membranes." Biophysical journal 117, no. 3 (2019): 553-562.

• "Theoretical insights into mechanisms of channel-facilitated molecular transport in the presence of stochastic gating." The Journal of chemical physics 150, no. 12 (2019).

• "Insights into the cooperative nature of ATP hydrolysis in actin filaments." Biophysical journal 115, no. 8 (2018): 1589-1602.

• "The mesoscopic membrane with proteins (MesM-P) model." The Journal of Chemical Physics 147, no. 4 (2017).

• "Dynamic force matching: Construction of dynamic coarse-grained models with realistic short time dynamics and accurate long time dynamics." The Journal of Chemical Physics 145, no. 22 (2016).

• "Multiscale simulations of protein-facilitated membrane remodeling." Journal of structural biology 196, no. 1 (2016): 57-63.

• "Stochastic resonance in protein folding dynamics." ChemPhysChem 17, no. 9 (2016): 1305-1313.

• "Environmental fluctuations and stochastic resonance in protein folding." ChemPhysChem 17, no. 9 (2016): 1341-1348.

• "Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence." The Journal of Chemical Physics 142, no. 15 (2015).

• "The theory of ultra-coarse-graining. 2. Numerical implementation." Journal of chemical theory and computation 10, no. 12 (2014): 5265-5275.

• "Predictive energy landscapes for protein–protein association." Proceedings of the National Academy of Sciences 109, no. 47 (2012): 19244-19249.

• "AWSEM-MD: protein structure prediction using coarse-grained physical potentials and bioinformatically based local structure biasing." The Journal of Physical Chemistry B 116, no. 29 (2012): 8494-8503.