Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient

Mathematics

• Molecular Dynamics Simulation 100%
• Diffusion Coefficient 63%
• Prediction 51%
• Molecular Dynamics 35%
• Sampling Strategy 34%
• Protein 27%
• Snapshot 17%
• Dynamic Properties 17%
• Force Field 16%
• Simulation 16%
• Experimental Data 13%
• Water 12%
• Mean square error 12%
• Mean Square 12%
• Absolute value 12%
• Liquid 12%
• Averaging 12%
• Refinement 11%
• Roots 9%
• Energy 8%
• Dependent 8%

Chemical Compounds

• Diffusion Coefficient 56%
• Molecular Dynamics 47%
• Simulation 40%
• Solute 39%
• Aqueous Solution 33%
• Error 24%
• Application 20%
• Dimethyl Sulfoxide 15%
• Solvent 15%
• Cyclohexane 14%
• Protein 13%
• Displacement 13%
• Dilution 13%
• Organic Solvent 11%
• Force 10%
• Liquid 8%
• Energy 7%