Hefei National Laboratory for Physical Sciences at Microscale and Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
J Chem Phys. 2010 May 7;132(17):174507. doi: 10.1063/1.3426029.
The classical molecular dynamics (MD) simulations for the solvation properties of cis- and transplatins in water are performed with the Lennard-Jones plus Coulomb electrostatic potential parameters that are optimized with ab initio potential energies of the water-platin systems. Two hydration shells are found both for cis- and transplatins. The first shell of water molecules is closer to transplatin than cisplatin. The average number and lifetime of the intermolecular hydrogen bonds (HBs) estimated from the MD trajectories indicate that the Cl and NH(3) ligands are the main groups involved in the intermolecular HBs with water. In comparison with cisplatin, there are more HBs around transplatin and these HBs show the longer lifetime. The distinctly different solvation structures between cis- and transplatins are further revealed with the spatially anisotropic distributions of the first hydration shells.
采用优化后的伦纳德-琼斯加库仑静电势参数对顺铂和反式铂在水中的溶剂化性质进行了经典分子动力学（MD）模拟，该参数是通过水-铂体系的从头算势能得到的。对于顺铂和反式铂，我们都发现了两个水合壳。第一壳层水分子更接近反式铂而不是顺铂。从 MD 轨迹估计的平均氢键（HB）数量和寿命表明，Cl 和 NH3配体是与水形成分子间氢键的主要基团。与顺铂相比，反式铂周围有更多的氢键，这些氢键的寿命也更长。通过对第一层水合壳的各向异性分布，进一步揭示了顺铂和反式铂之间明显不同的溶剂化结构。
