ABEEM/MM model has been applied to compute the various properties characterizing water clusters(H2O) n(n = 7-10) ,such as optimized geometries,the hydrogen bonds number,cluster interaction en-ergies,stabilities,ABEEM ...ABEEM/MM model has been applied to compute the various properties characterizing water clusters(H2O) n(n = 7-10) ,such as optimized geometries,the hydrogen bonds number,cluster interaction en-ergies,stabilities,ABEEM charge distributions,dipole moments,structural parameters,and so on,and to describe the transition reflected by the hexamer region from two-dimensional(from dimer to pen-tamer) to three-dimensional structures(for clusters larger than the hexamer) .展开更多
Constrained molecular dynamics simulations have been used to investigate the LiCl and NaCl ionic association in water in terms of atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/M...Constrained molecular dynamics simulations have been used to investigate the LiCl and NaCl ionic association in water in terms of atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM). The simulations make use of the seven-site fluctuating charge and flexible ABEEM-7P water model, based on which an ion-water interaction potential has been constructed. The mean force and the potential of mean force for LiCl and NaCl in water, the charge distributions, as well as the structural and dynamical properties of contact ion pair dissociation have been investigated. The results are reasonable and informative. For LiCl ion pair in water, the solvent-separated ion pair configurations are more stable than contact ion pair configurations. The calculated PMF for NaCl in water indicates that contact ion pair and solvent-separated ion pair configurations are of comparable stability.展开更多
We used ABEEMon（atom-bond electronegativity equalization method） polarizable force field（ABEEMσπ PFF） method combined with QM and molecular dynamics-free energy perturbation（MD-FEP） methods to investigatethe f...We used ABEEMon（atom-bond electronegativity equalization method） polarizable force field（ABEEMσπ PFF） method combined with QM and molecular dynamics-free energy perturbation（MD-FEP） methods to investigatethe function of water molecules in hydrolysis process of ImH[trans-Ru（Im）2Cl4]（ICR）. The activation free energiesobtained via MD-FEP calculation are in fair agreement with the experimental data. In addition, QM/MM（ABEEM）rationally describes the charge distributions and the electrostatic interaction between molecules. ABEEMσπ fluctua-ting charge model has the following good characteristics： （1） not only atomic charge regions but also σ,π bond andlone pair charge regions are explicitly represented for a molecule; （2） the region charges are geometry dependent andcalculated from time to time in the dynamic simulation without any iterative procedure so that its performance istime-saving compared with the Drude model and induced dipole model.展开更多
基金Supported by the National Natural Science Foundation of China (Grant No. 20373021)
文摘ABEEM/MM model has been applied to compute the various properties characterizing water clusters(H2O) n(n = 7-10) ,such as optimized geometries,the hydrogen bonds number,cluster interaction en-ergies,stabilities,ABEEM charge distributions,dipole moments,structural parameters,and so on,and to describe the transition reflected by the hexamer region from two-dimensional(from dimer to pen-tamer) to three-dimensional structures(for clusters larger than the hexamer) .
基金Supported by the National Natural Science Foundation of China (Grant Nos. 20633050 and 20703022)
文摘Constrained molecular dynamics simulations have been used to investigate the LiCl and NaCl ionic association in water in terms of atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM). The simulations make use of the seven-site fluctuating charge and flexible ABEEM-7P water model, based on which an ion-water interaction potential has been constructed. The mean force and the potential of mean force for LiCl and NaCl in water, the charge distributions, as well as the structural and dynamical properties of contact ion pair dissociation have been investigated. The results are reasonable and informative. For LiCl ion pair in water, the solvent-separated ion pair configurations are more stable than contact ion pair configurations. The calculated PMF for NaCl in water indicates that contact ion pair and solvent-separated ion pair configurations are of comparable stability.
文摘We used ABEEMon（atom-bond electronegativity equalization method） polarizable force field（ABEEMσπ PFF） method combined with QM and molecular dynamics-free energy perturbation（MD-FEP） methods to investigatethe function of water molecules in hydrolysis process of ImH[trans-Ru（Im）2Cl4]（ICR）. The activation free energiesobtained via MD-FEP calculation are in fair agreement with the experimental data. In addition, QM/MM（ABEEM）rationally describes the charge distributions and the electrostatic interaction between molecules. ABEEMσπ fluctua-ting charge model has the following good characteristics： （1） not only atomic charge regions but also σ,π bond andlone pair charge regions are explicitly represented for a molecule; （2） the region charges are geometry dependent andcalculated from time to time in the dynamic simulation without any iterative procedure so that its performance istime-saving compared with the Drude model and induced dipole model.
