Accurate Interaction Energies of CO 2 with the 20 Naturally Occurring Amino Acids
Accurate Interaction Energies of CO 2 with the 20 Naturally Occurring Amino Acids
复制标题
CO 2 与 20 种天然氨基酸的准确相互作用能
DOI：
10.1002/cphc.202300027
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发表时间：
2023
期刊：
影响因子：
2.9
通讯作者：
Vogiatzis, Konstantinos D.
中科院分区：
文献类型：
--
作者：
Sylvanus, Amarachi G.;Vogiatzis, Konstantinos D.
我们在CO2和20种天然氨基酸之间进行了一系列高精度的计算，以研究吸引的非共价相互作用。考虑了氨基酸结构中存在的不同亲核基团(α-NH_2、COOH、侧基)，并确定了较强的结合部位。编制了一个精确的参考相互作用能量数据库，通过显式相关的耦合团簇单重态和双重态，以及外推到完整基组极限的微扰三重态来计算。用CCSD(F12)(T)/CBS参考值比较了不同基组的各种常用密度泛函。结果表明，大多数密度泛函与CCSD(F_(12))(T)/CBS参考值一致，但误差在0.1Zeta基组至1.0Zeta基组之间，最小为0.1kcal/ ，最大为1.0kcal/ 。
We have performed a series of highly accurate calculations between CO2and the 20 naturally occurring amino acids for the investigation of the attractive noncovalent interactions. Different nucleophilic groups present in the amino acid structures were considered (α‐NH2, COOH, side groups), and the stronger binding sites were identified. A database of accurate reference interactions energies was compiled as computed by explicitly‐correlated coupled‐cluster singles‐and‐doubles, together with perturbative triples extrapolated to the complete‐basis‐set limit. The CCSD(F12)(T)/CBS reference values were used for comparing a variety of popular density functionals with different basis sets. Our results show that most density functionals with the triple‐zeta basis set def2‐TZVPP align with the CCSD(F12)(T)/CBS reference values, but errors range from 0.1 kcal/mol up to 1.0 kcal/mol.