Searching low-energy conformers of neutral and protonated di-, tri-, and tetra-glycine with first-principle accuracy assisted by the use of neural network potentials
Physical Chemistry Chemical Physics(2024)
摘要
In the last ten years, combinations of state-of-the-art gas-phase spectroscopies and quantum chemistry calculations have suggested several intuitive trends in the structure of small polypeptides that may not hold. For...
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