Data for: "Minimal peptoid dynamics inform self-assembly propensity"
收藏DataCite Commons2023-11-13 更新2024-07-13 收录
下载链接：
https://pureportal.strath.ac.uk/en/datasets/26c722b8-c6e2-49b2-9c9a-e9091bc0ddf2
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资源简介：
A brief summary of the folder contents is given below, which contain specific README files for that experiment. This summary is written on the basis that the reader is familiar with the manuscript/SI. (1) FF Parameterisation BondedTerm_Optimisations - all relevant files for bonded term optimisation. Partial_Charge_Optimisations - all relevant files for PC optimisation. (2) Specific Dynamic Studies AME_study - all files for AME evaluations. ANI_DFT_study - all files for ANI calcs and DFT optimisations. MD_study - Multimolecule MD studies for rho/lambda/eta evaluations and SASA calcs. SingleMoleculeStudies - Singlemolecule MD studies for rho/lambda/eta comparison to multimolecule. (3) Specific Investigations PhiPsiAnalysis - Relevant trajectories for phi/psi/lambda investigation. HelicalData - Data for helical fragment MD simulations. Hamish W.A. Swanson (30.10.2023)
提供机构：
University of Strathclyde
创建时间：
2023-11-13
