93 citations · 205 across the 16 of their papers we have counts for
3 papers · 1 filter
Ensemble reweighting using Cryo-EM particles
Wai Shing Tang, David Silva-Sánchez, Julian Giraldo-Barreto +5
Cryo-electron microscopy (cryo-EM) has recently become a premier method for obtaining high-resolution structures of biological macromolecules. However, it is limited to biomolecula…
Unifying O(3) Equivariant Neural Networks Design with Tensor-Network Formalism
Zimu Li, Zihan Pengmei, Han Zheng +3
Many learning tasks, including learning potential energy surfaces from ab initio calculations, involve global spatial symmetries and permutational symmetry between atoms or general…
Understanding the Sources of Error in MBAR through Asymptotic Analysis
Xiang Sherry Li, Brian Van Koten, Aaron R. Dinner +1
Multiple sampling strategies commonly used in molecular dynamics, such as umbrella sampling and alchemical free energy methods, involve sampling from multiple thermodynamic states.…