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• W1973624175 abstract "Recently we have looked for spectroscopic probes for secondary structural elements in the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide (NALANMA), L-alanine (LA), N-acetyl-L-alanyl-L-alanine-N'-methyl amide (NALALANMA) and L-alanyl-L-alanine (LALA). Our goal has been to identify spectroscopic probes which can be used to identify specific secondary structural elements in peptides, polypeptides and proteins. In this work we present our comparative analysis of the MP2, B3LYP, RHF and SCC-DFTB quantum force fields to predict the vibrational absorption (VA) and vibrational circular dichroism (VCD) spectra of NALANMA. We have utilised MP2/6-31G*, B3LYP/6-31G*, RHF/6-31G* and SCC-DFTB level theory to determine the geometries and Hessians, atomic polar tensors (APT) and atomic axial tensors (AAT) which are required for simulating the VA and VCD spectra. We have also calculated the AAT at the RHF/6-31G** level and utilised the above force fields to document the difference between the RHF and B3LYP methodologies for the calculation of these tensors. The VA and VCD simulations are compared with the experimentally measured spectra for NALANMA." @default.
• W1973624175 created "2016-06-24" @default.
• W1973624175 creator A5020757860 @default.
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• W1973624175 creator A5033161093 @default.
• W1973624175 creator A5066511167 @default.
• W1973624175 creator A5077028415 @default.
• W1973624175 date "1999-07-01" @default.
• W1973624175 modified "2023-10-12" @default.
• W1973624175 title "A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectra" @default.
• W1973624175 cites W1720713552 @default.
• W1973624175 cites W1859047622 @default.
• W1973624175 cites W1881256783 @default.
• W1973624175 cites W1934853983 @default.
• W1973624175 cites W1972769249 @default.
• W1973624175 cites W1975043997 @default.
• W1973624175 cites W1978694446 @default.
• W1973624175 cites W1979046104 @default.
• W1973624175 cites W1981611544 @default.
• W1973624175 cites W1981868156 @default.
• W1973624175 cites W1987392436 @default.
• W1973624175 cites W1987592858 @default.
• W1973624175 cites W1991824547 @default.
• W1973624175 cites W1992037907 @default.
• W1973624175 cites W1994876831 @default.
• W1973624175 cites W1994921442 @default.
• W1973624175 cites W1995308669 @default.
• W1973624175 cites W1995844116 @default.
• W1973624175 cites W1996393190 @default.
• W1973624175 cites W1999221092 @default.
• W1973624175 cites W2007388621 @default.
• W1973624175 cites W2011079470 @default.
• W1973624175 cites W2011414783 @default.
• W1973624175 cites W2019135511 @default.
• W1973624175 cites W20219438 @default.
• W1973624175 cites W2022016822 @default.
• W1973624175 cites W2022696619 @default.
• W1973624175 cites W2023271753 @default.
• W1973624175 cites W2027408247 @default.
• W1973624175 cites W2030976617 @default.
• W1973624175 cites W2040690173 @default.
• W1973624175 cites W2043858812 @default.
• W1973624175 cites W2044940178 @default.
• W1973624175 cites W2045304941 @default.
• W1973624175 cites W2045379840 @default.
• W1973624175 cites W2046634699 @default.
• W1973624175 cites W2049019020 @default.
• W1973624175 cites W2059864841 @default.
• W1973624175 cites W2060410316 @default.
• W1973624175 cites W2060503578 @default.
• W1973624175 cites W2061416924 @default.
• W1973624175 cites W2062981802 @default.
• W1973624175 cites W2063222925 @default.
• W1973624175 cites W2064018465 @default.
• W1973624175 cites W2067299045 @default.
• W1973624175 cites W2075698044 @default.
• W1973624175 cites W2075966481 @default.
• W1973624175 cites W2077973224 @default.
• W1973624175 cites W2079376586 @default.
• W1973624175 cites W2079377696 @default.
• W1973624175 cites W2079393350 @default.
• W1973624175 cites W2080848725 @default.
• W1973624175 cites W2082603577 @default.
• W1973624175 cites W2085678446 @default.
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• W1973624175 cites W2122199548 @default.
• W1973624175 cites W2127336290 @default.
• W1973624175 cites W2138977811 @default.
• W1973624175 cites W2140319432 @default.
• W1973624175 cites W2143981217 @default.
• W1973624175 cites W2146747898 @default.
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• W1973624175 cites W2162166182 @default.
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• W1973624175 doi "https://doi.org/10.1016/s0301-0104(99)00176-7" @default.
• W1973624175 hasPublicationYear "1999" @default.
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