24 citations · 32 across the 3 of their papers we have counts for
3 papers
Boltz-ABFE: Free Energy Perturbation without Crystal Structures
Stephan Thaler, Zhiyi Wu, William G. Glass +3
Free energy perturbation (FEP) is considered the gold-standard simulation method for estimating small molecule binding affinity, a quantity of vital importance to drug discovery. T…
Basic stability tests of machine learning potentials for molecular simulations in computational drug discovery
Kavindri Ranasinghe, Adam L. Baskerville, Geoffrey P. F. Wood +1
Neural network potentials trained on quantum-mechanical data can calculate molecular interactions with relatively high speed and accuracy. However, neural network potentials might…
An evaluation of machine learning/molecular mechanics end-state corrections with mechanical embedding to calculate relative protein-ligand binding free energies
Johannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu +4
The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical eff…