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Cysteine conformations revisited |
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| Authors: | Jan Cz. Dobrowolski Joanna E. Rode Joanna Sadlej |
| Affiliation: | aNational Institute of Public Health, 30/34 Che bIndustrial Chemistry Research Institute, 8 Rydygiera Street, 01-793 Warsaw, Poland cDepartment of Chemistry, Warsaw University, 1 Pasteura Street, 02-093 Warsaw, Poland |
| Abstract: | Based on the B3LYP and MP2/aug-cc-pVDZ calculations, 51 cysteine conformers were found to be stable in the gas phase. The calculations were repeated for the most stable eight structures by using the aug-cc-pVTZ basis set. To estimate the influence of water on the cysteine conformation, the IEF-PCM/B3LYP/aug-cc-pVDZ calculations were carried out and showed 44 neutral and 12 zwitterion conformers to be stable in the water solution. The most stable cysteine structure in water appeared to be the zwitterionic conformer quite similar to the molecule observed in the crystal state. |
| Keywords: | Ab initio Conformers Cysteine DFT Gas Water Zwitterion |
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