80 citations · 80 across the 2 of their papers we have counts for
2 papers
cs.LG2026
Vilya-1: An all-atom foundation model for macrocycle structure prediction and design
Vilya Research, :, Pascal Sturmfels +8
Macrocyclic peptides are an increasingly important therapeutic modality, but existing computational methods for modeling their structures and properties are limited in scope and do…
physics.comp-ph2018★ 80 cited
Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation
Pengfei Li, Xiangyu Jia, Xiaoliang Pan +2
Free energy profile (FE Profile) is an essential quantity for the estimation of reaction rate and the validation of reaction mechanism. For chemical reactions in condensed phase or…