Scalable HPC & AI infrastructure for COVID-19 therapeutics Publications PASC '21: Proceedings of the Platform for Advanced Scientific Computing Conference
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads Publications ICPP 2021: 50th International Conference on Parallel Processing
Structure-based protein function prediction using graph convolutional networks Publications Nature Communications
Current directions in combining simulation-based macromolecular modeling approaches with deep learning Publications Expert Opinion on Drug Discovery
MHCEpitopeEnergy, a Flexible Rosetta-Based Biotherapeutic Deimmunization Platform Publications Journal of Chemical Information and Modeling
Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites Publications Nature Communications
XENet: Using a new graph convolution to accelerate the timeline for protein design on quantum computers Publications PLOS Computational Biology
Adsorption of a single Pt atom on graphene: spin crossing between physisorbed triplet and chemisorbed singlet states Publications Physical Chemistry Chemistry Physics
Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo Publications ACS Omega
Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases Publications Physical Review B