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
Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods Publications Physical Review Materials
A High-Order Finite-Difference Method on Staggered Curvilinear Grids for Seismic Wave Propagation Applications with Topography Publications Bulletin of the Seismological Society of America
Modeling of Empirical Transfer Functions with 3D Velocity Structure Publications Bulletin of the Seismological Society of America