Sternberg Ulrich, Tichotová Markéta Christou, Tučková Lucie, Ešnerová Aneta, Hanus Jan, Baszczyňski Ondřej, Procházková Eliška
COSMOS-Software, 07743 Jena, Germany.
Karlsruhe Institute of Technology (KIT), Postfach 3640, D-76021 Karlsruhe, Germany.
Phys Chem Chem Phys. 2024 Aug 7;26(31):20814-20819. doi: 10.1039/d4cp02401j.
Molecular dynamics with orientational constraints (MDOC) simulations use NMR parameters as tensorial constraints in the stereochemical analysis of small molecules. C-P Residual dipolar couplings-aided MDOC simulations of small phosphorus molecules determined the relative configurations of rigid molecules after including -couplings as additional constraints. However, flexible molecules remain a problem.
具有取向约束的分子动力学（MDOC）模拟在小分子的立体化学分析中使用核磁共振参数作为张量约束。通过小磷分子的碳 - 磷剩余偶极耦合辅助MDOC模拟，在将 - 耦合作为附加约束纳入后确定了刚性分子的相对构型。然而，柔性分子仍然是一个问题。
