| 論文名 |
Charge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective. |
| 著者 |
Anna Stachowicz
Marek Rogalski
Jacek Korchowiec
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| キーワード |
|
| 出版年月 |
1970年1月 |
| 発表先 |
J Mol Model. 2013 Oct;19(10):4163-72. |
| WEBサイト |
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| 論文概要（和文） |
反応物の相互分極に対する電荷感度アプローチ：分子力学の展望。 |
| 論文概要（英文） |
Charge sensitivity analysis (CSA) in force-field atoms resolution was applied to describe the mutual polarization of reactants as well as charge-transfer (CT) effects. An inclusion complex of β-cyclodextrin with salicylic acid was used as a model system. Three CSA models were taken into account and verified on a Born-Oppenheimer molecular dynamics (BOMD) trajectory. The models differed in terms of the equilibrium conditions imposed on the system. It was demonstrated that mutual polarization is an important source of stabilization, in contrast to the results obtained from static charge calculations. The energy lowering induced by CT was small and comparable to the CT stabilization that occurs in hydrogen-bonded systems. All models correctly described the main topological features of the BOMD energy surface. CSA in force-field atoms resolution qualitatively reproduced the charge reorganization accompanying hydrogen-bond formation. It was shown that CSA parameters are very sensitive to the bond formation process, which suggests that they could be applied in reactive force fields as detectors of newly formed chemical bonds. |
