Journal of Chemical Information and Modeling
pubs.acs.org › journal › jcisd8Molecular modeling. QM/MM (31) De novo modeling (19) Kinetic modeling (7) Chemical calculations. Ab initio calculations (11) First-principles calculations (2) Computer simulations. Molecular mechanics (240) Genetic algorithms (40) Molecular dynamics simulations (36) Solvation models (18) Monte Carlo simulations (16) Markov modeling (7 ...