%0 Journal Article
%T Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach
%A Alan E. Mark
%A Bertrand Caron
%A Daan P. Geerke
%A Gunnar W. Klau
%A Lourens Veen
%A Martin S. Engler
%J Archive of "Algorithms for Molecular Biology : AMB".
%D 2019
%R 10.1186/s13015-019-0138-7
%X Informally, the k-neighbourhood of an atom v is the set of all atoms for which a path of length ¡Ü k to v exists. Let G [ N k ( v ) ] be the subgraph induced by the k-neighbourhood of v
%K Multiple-choice knapsack
%K Integer Linear Programming
%K Pseudo-polynomial Dynamic Programming
%K Partial charge assignment
%K Molecular dynamics simulations
%U https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6364451/