HIGHLIGHTS
- who: Amir Kotobi from the Germany, University of have published the research work: Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble, in the Journal: (JOURNAL) of 13/09/2022
- what: The authors explore the structural landscape of leucine enkephalin (LeuEnk) an experimentally well-studied biologically active endogenous opioid pentapeptide by combining Replica-Exchange Molecular Dynamics (REMD) simulations with machine learning. As the authors show here consideration of representative conformers can improve the IRMPD spectrum prediction significantly. In this work the importance of conformational ensembles for a robust IR . . .
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