Water-Mediated Conformations of the Alanine Dipeptide as Revealed by Distributed Umbrella Sampling Simulations, Quantum Mechanics Based Calculations, and Experimental Data
收藏Figshare2016-02-23 更新2026-04-29 收录
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https://figshare.com/articles/dataset/Water_Mediated_Conformations_of_the_Alanine_Dipeptide_as_Revealed_by_Distributed_Umbrella_Sampling_Simulations_Quantum_Mechanics_Based_Calculations_and_Experimental_Data/2658673
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An exhaustive umbrella sampling simulation of the alanine dipeptide in solution is reported. The presence of stable Y conformations in solution is assessed by both quantum calculations and experimental data from X-ray and NMR protein-solved structures available in the protein coil library. The agreement between experimental and simulation Ramachandran plots of the dipeptide in solution is excellent. A suitable explanation of the stabilization of the Y conformation mediated by water for the alanine dipeptide is discussed on the basis of Car−Parrinello MD calculations of the dipeptide in water.
创建时间：
2016-02-23
