Development of a polarizable intermolecular potential function (PIPF) for liquid Amides and Alkanes

Keyphrases

• Alkanes 100%
• Amides 100%
• Polarizable 100%
• Intermolecular Potential 100%
• CHARMM 40%
• CHARMM22 40%
• Liquid Alkanes 40%
• Molecular Dynamics Simulation 20%
• Force Field 20%
• Structural Properties 20%
• Experimental Values 20%
• Potential Energy Surface 20%
• Polarization Effect 20%
• Bond Rotation 20%
• Protein Backbone 20%
• Thermodynamic Properties 20%
• Liquid Density 20%
• Polarization Model 20%
• Molecular Dipole Moment 20%
• Primary Amides 20%
• Secondary Amides 20%
• N-methylacetamide 20%
• Heat of Vaporization 20%
• Amide Bond 20%
• Internal Bond 20%
• Alanine Dipeptide 20%
• Polarizable Force Field 20%
• CHARMM Force Field 20%
• Backbone Structure 20%
• Dipole Polarization 20%
• Ab Initio MP2 20%
• Polarization Energy 20%
• Intermolecular Interaction Energy 20%

Chemistry

• Intermolecular Potential 100%
• Carboxamide 100%
• Alkane 100%
• Dipole Moment 20%
• Møller-Plesset Perturbation Theory 20%
• Potential Energy Surface 20%
• Bond Rotation 20%
• Dipeptide 20%
• Primary Amide 20%
• N-Methylacetamide 20%
• Secondary Amide 20%
• Intermolecular Force 20%
• Alanine 20%
• Heat of Vaporization 20%
• Molecular Dynamics Simulation 20%

Pharmacology, Toxicology and Pharmaceutical Science

• N Methylacetamide 16%