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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Use of effective core potential calculations for the conformational and vibrational study of platinum(II) anticancer drugs. cis-diamminedichloroplatinum(II) as a case study
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Use of effective core potential calculations for the conformational and vibrational study of platinum(II) anticancer drugs. cis-diamminedichloroplatinum(II) as a case study

机译：有效核心电位计算在铂（II）抗癌药的构象和振动研究中的应用。顺二氨二氯铂（II）案例研究

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摘要

In the light of the recognized anticancer properties of cisplatin-type inorganic systems, the exact knowledge of their conformational preferences is of the utmost importance for understanding their biological activity. The present study reports the use of theoretical (quantum mechanical) calculations for achieving this goal. An alternative calculation method to the use of the AE basis sets, both accurate and computationally feasible, was presently tested for the conformational and vibrational study of cis-diamminedichloroplatinum(H). Effective core potentials (ECPs) were used, within the HF methodology and, within the B3LYP and mPW 1PW DFT protocols. The DFT methods (particularly mPW1PW) were found to be the best choice for describing cDDP (as compared to the HF methodology).
机译：根据公认的顺铂型无机系统的抗癌特性，准确了解其构象偏好对于理解其生物学活性至关重要。本研究报告了使用理论（量子力学）计算来实现这一目标。目前已经测试了使用AE基集的另一种计算方法，无论是准确的还是计算上可行的，都可以用于顺二氨二氯铂（H）的构象和振动研究。在HF方法中以及在B3LYP和mPW 1PW DFT协议中使用了有效的核心电势（ECP）。发现DFT方法（特别是mPW1PW）是描述cDDP的最佳选择（与HF方法相比）。

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