46 citations · 70 across the 4 of their papers we have counts for
4 papers
FFF: Fragments-Guided Flexible Fitting for Building Complete Protein Structures
Weijie Chen, Xinyan Wang, Yuhang Wang
Cryo-electron microscopy (cryo-EM) is a technique for reconstructing the 3-dimensional (3D) structure of biomolecules (especially large protein complexes and molecular assemblies).…
Kainate receptor modulation by NETO2
Lingli He, Jiahui Sun, Yiwei Gao +10
Glutamate-gated kainate receptors (KARs) are ubiquitous in the central nervous system of vertebrates, mediate synaptic transmission on post-synapse, and modulate transmitter releas…
Quantum Simulations of SARS-CoV-2 Main Protease Mpro Enable Accurate Scoring of Diverse Ligands
Yuhang Wang, Sruthi Murlidaran, David A. Pearlman
The COVID-19 pandemic has led to unprecedented efforts to identify drugs that can reduce its associated morbidity/mortality rate. Computational chemistry approaches hold the potent…
Novel algorithms and high-performance cloud computing enable efficient fully quantum mechanical protein-ligand scoring
Narbe Mardirossian, Yuhang Wang, David A. Pearlman +2
Ranking the binding of small molecules to protein receptors through physics-based computation remains challenging. Though inroads have been made using free energy methods, these fa…