Quantum theory 4 Quantum-mechanical calculation Amino acids 2 Bioinformatics 2 Block copolymers 2 Butadiene 2 Coarse grain model 2 Coarse grains 2 Coarse-grained approaches 2 Electron transitions 2 Ethylene 2 Free energy 2 Free radical reactions 2 Hydration free energies 2 Hydrogen bonds 2 Linear-response theory 2 Molecular dynamics 2 Molecular dynamics simulations 2 Monte Carlo methods 2 One-electron reduction potentials 2 Physiological condition 2 Physiology 2 Polyethylene oxides 2 Polymer units 2 Polymers 2 Proton coupled electron transfers 2 Reduction 2 Self-assemble 2 Solutions 2 Solvation 2