Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge.
Andreas KrämerPhillip S. HudsonMichael R. JonesBernard R. BrooksPublished in: J. Comput. Aided Mol. Des. (2020)
Keyphrases
- molecular dynamics
- linear combination
- wavelet coefficients
- data sets
- molecular structure
- weighting scheme
- molecular dynamics simulations
- preprocessing phase
- training phase
- numerical simulations
- basis functions
- simulation environment
- feature weighting
- learning phase
- space variant
- dna computing
- water supply
- magnetic field