Examples of molecular simulation
Analytical methods—Data interpretation, structural information, explanation, composition of matter definition, basis for rational optimization. See Fig 4 and Refs 13-17.
Statistical and correlative methods—Quantitative structure property/activity relationships (QSPR/QSAR), screening, library design and optimization. See Refs 18-22.
Molecular mechanics methods—Atomistic screening, thermodynamic property calculation, dynamical property (e.g., diffusion), calculation. See Refs 23-27.
Quantum methods—Electronic properties, reaction energetics, reaction mechanisms. See Fig 5 and Refs 28-32. |
