2020/11/24 by Qiang Sun, Weiqi Wang, Shuai Cui
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Aggregate (composite) #Chemical physics #Chemistry #Computational chemistry #Contact angle #Hydrogen bond #Hydrophobic effect #Interaction energy #Lipid Membrane Structure and Behavior #Materials science #Molecular dynamics #Molecular recognition #Molecule #Nanotechnology #Organic chemistry #Potential of mean force #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies #cond-mat.soft #physics.chem-ph
paper · pdf · doi:10.1016/j.chemphys.2021.111200
arxiv created 2020/11/24 · openalex created_date 2020/12/07 · openalex publication_date 2021/04/13 · arxiv updated 2021/05/19 · openalex updated_date 2026/08/05
Based on recent studies on hydrophobic interactions, it is devoted to investigate the directional nature of hydrophobic interactions. It means that the hydrophobic interactions are dependent on the relative orientations as the solutes tend to be aggregated in water. In H1w process, they are attracted to approach each other in the specific direction with lower energy barrier until their surfaces become contact. In H2s process, to maximize the hydrogen bondings of water, the solutes are aggregated in the specific direction to minimize the ratio of surface area to volume of them. Additionally, with decreasing the separation between them, the short-range interactions between the solutes become stronger. In addition, these can be demonstrated by the calculated potential of mean force (PMF) using molecular dynamics simulation. From this work, the hydrophobic driven model is proposed to understand the specificity and affinity of molecular recognition in water.