Classical molecular dynamics Molecular dynamics 18 molecular dynamics 8 Hydrogen bonds 6 Molecular Dynamics Simulation 6 Protein Binding 6 Thermal fluctuations 6 Thermodynamics 6 article 6 human 6 priority journal 6 Aggregates 4 Binding Sites 4 Binding energy 4 Classical potentials 4 Dipole moment 4 Empirical force fields 4 Generalized gradient approximation level 4 Hemoglobin 4 Humans 4 Isomerization 4 Isomers 4 Melting 4 Minimum-energy structures 4 Molecular modeling 4 Pre-melting transition 4 Protein Structure, Tertiary 4 Proteins 4 Static polarizabilities 4 nonhuman 4