Exploration of Chemical Space for Designing Functional Molecules Accounting for Geometric Stability
Exploration of Chemical Space for Designing Functional Molecules Accounting for Geometric Stability
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考虑几何稳定性的功能分子设计化学空间的探索
DOI：
10.1021/acs.jpclett.2c02355
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Hasegawa Jun-ya
中科院分区：
文献类型：
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作者：
Shiraogawa Takafumi;Hasegawa Jun-ya
功能分子的设计被认为是在候选分子填充的化学空间中寻找具有所需功能的分子。在搜索过程中考虑分子的几何稳定性对于设计真实的分子至关重要。在这里，我们提出了一种通过探索化学空间来设计功能分子的方法，同时基于计算量子炼金术明确考虑几何稳定性。所提出的设计方法允许以逆向设计方式同时预测平衡结构中的功能分子及其目标所需性质，而无需准备分子几何形状并进行强力筛选。通过在各种化学空间中获得具有所需原子化和电子能的分子，证明了该设计方法的适用性：(BF,CO)、(CH4,NH3)、18BN掺杂苯衍生物和3.1×105BN掺杂菲衍生物。
The design of functional molecules is regarded as searching for molecules with desired functionalities in chemical space populated by candidate molecules. Considering the geometric stability of molecules during the search process is crucial for designing realistic molecules. Here, we propose a method for designing functional molecules by exploring chemical space while explicitly accounting for geometric stability based on computational quantum alchemy. The proposed design method allows the simultaneous prediction of functional molecule in the equilibrium structure and its target desired property in an inverse design fashion without preparing the molecular geometries and performing brute-force screening. The applicability of the design method is proven by obtaining molecules with the desired atomization and electronic energies in various chemical spaces: (BF, CO), (CH4, NH3), 18 BN-doped benzene derivatives, and 3.1 × 105BN-doped phenanthrene derivatives.