Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview.

Sereina Riniker

Published in: J. Chem. Inf. Model. (2018)

Keyphrases

fixed charge
transportation problem
molecular dynamics simulations
network design
network flow problem
molecular dynamics
capacity expansion
integer programming
valid inequalities
fixed cost
network design problem
state space
multistage