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145. mukhopadhyay P, Zuber g, Beratan dN (2008) Characterizing aqueous solution conformations of a peptide backbone using Raman optical activity computations. Biophys J
95:5574–5586
146. mukhopadhyay P, Wipf P, Beratan dN (2009) optical signatures of molecular dissymmetry: combining theory with experiments to address stereochemical puzzles. Acc Chem Res
42:809–819
147. Nafie LA, oboodi mR, Freedman tB (1983) vibrational circular dichroism in amino acids
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149. Freedman tB, Chernovitz AC, Zuk Wm, Paterlini mg, Nafie LA (1988) vibrational circular dichroism in the methine bending modes of amino acids and dipeptides. J Am Chem
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151. Shanmugam g, Polavarapu PL (2005) Film techniques for vibrational circular dichroism
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152. Buschmanna h-J, Schollmeyer E, mutihac L (2003) the formation of amino acid and dipeptide complexes with α -cyclodextrin and cucurbit[6]uril in aqueous solutions studied by
titration calorimetry. thermochim Acta 399:203–208
153. Zhang P (2006) Chiral separations and chiroptical spectroscropic studies. dissertation, graduate School of vanderbilt university, Nashville
154. Jalkanen KJ, Jürgensen vW, Claussen A, Rahim A, Jensen gm, Wade RC, Nardi F, Jung
C, degtyarenko Im, Nieminen Rm, herrmann F, Knapp-mohammady m, Niehaus tA,
Friman K, Suhai S (2006) use of vibrational spectroscopy to study protein and dNA structure, hydration, and binding of biomolecules: a combined theoretical and experimental approach. Int J Quant Chem 106:1160–1198
155. Elstner m (2006) the SCC-dFtB method and its application to biological systems. theor
Chem Acc 116:316–325
156. Barron Ld, gargaro AR, hecht L, Polavarapu P (1991) Experimental and ab initio theoretical vibrational Raman optical activity of alanine. Spectrochim Acta 47A:1001–1016
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159. Bellamy LJ (1980) the infrared spectra of complex molecules: advances in infrared group
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161. Dobrowolski JCz, Jamróz MH, Kołos R, Rode JE, Sadlej J (2007) Theoretical prediction
and the first IR-matrix observation of several L-cysteine molecule conformers. ChemPhysChem 8:1085–1094
162. Dobrowolski JCz, Jamróz MH, Kołos R, Rode JE, Sadlej J (2008) IR low-temperature
matrix and ab initio study on β-alanine conformers. ChemPhysChem 9:2042–2051
163. Dobrowolski JCz, Jamróz MH, Kołos R, Rode JE, Cyrański MK, Sadlej J (2010) IR lowtemperature matrix, X-ray and ab initio study on L-isoserine conformations. Phys Chem
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156
143. Cossi m, Barone v (1998) Analytical second derivatives of the free energy in solution by
polarizable continuum models. J Chem Phys 109:6246–6254
144. Jalkanen KJ, degtyarenko Im, Nieminen Rm, Cao X, Nafie LA, Zhu F, Barron Ld (2008)
Role of hydration in determining the structure and vibrational spectra of L-alanine and
N-acetyl L-alanine N′-methylamide in aqueous solution: a combined theoretical and experimental approach. theor Chem Acc 119:191–210
145. mukhopadhyay P, Zuber g, Beratan dN (2008) Characterizing aqueous solution conformations of a peptide backbone using Raman optical activity computations. Biophys J
95:5574–5586
146. mukhopadhyay P, Wipf P, Beratan dN (2009) optical signatures of molecular dissymmetry: combining theory with experiments to address stereochemical puzzles. Acc Chem Res
42:809–819
147. Nafie LA, oboodi mR, Freedman tB (1983) vibrational circular dichroism in amino acids
and peptides. 8. A chirality rule for the methine C*h stretching mode. J Am Chem Soc
105:7449–7450
148. oboodi mR, Lal BB, Young dA, Freedman tB, Nafie LA (1985) vibrational circular dichroism in amino acids and peptides. 9. Carbon-hydrogen stretching spectra of the amino
acids and selected transition metal complexes. J Am Chem Soc 107:1547–1556
149. Freedman tB, Chernovitz AC, Zuk Wm, Paterlini mg, Nafie LA (1988) vibrational circular dichroism in the methine bending modes of amino acids and dipeptides. J Am Chem
Soc 110:6970–6974
150. Zuk Wm, Freedman tB, Nafie LA (1989) vibrational circular dichroism in the Ch-stretching modes of L-α-amino acids as a function of pH. J Phys Chem 93:1771–1779
151. Shanmugam g, Polavarapu PL (2005) Film techniques for vibrational circular dichroism
measurements. Appl Spectrosc 59:673–681
152. Buschmanna h-J, Schollmeyer E, mutihac L (2003) the formation of amino acid and dipeptide complexes with α -cyclodextrin and cucurbit[6]uril in aqueous solutions studied by
titration calorimetry. thermochim Acta 399:203–208
153. Zhang P (2006) Chiral separations and chiroptical spectroscropic studies. dissertation, graduate School of vanderbilt university, Nashville
154. Jalkanen KJ, Jürgensen vW, Claussen A, Rahim A, Jensen gm, Wade RC, Nardi F, Jung
C, degtyarenko Im, Nieminen Rm, herrmann F, Knapp-mohammady m, Niehaus tA,
Friman K, Suhai S (2006) use of vibrational spectroscopy to study protein and dNA structure, hydration, and binding of biomolecules: a combined theoretical and experimental approach. Int J Quant Chem 106:1160–1198
155. Elstner m (2006) the SCC-dFtB method and its application to biological systems. theor
Chem Acc 116:316–325
156. Barron Ld, gargaro AR, hecht L, Polavarapu P (1991) Experimental and ab initio theoretical vibrational Raman optical activity of alanine. Spectrochim Acta 47A:1001–1016
157. Ji Z, Santamaria R, garzón IL (2010) vibrational circular dichroism and IR absorption
spectra of amino acids: a density functional study. J Phys Chem A 114:3591–3601
158. http://chemistry.gsu.edu/glactone/PdB/pdb.html
159. Bellamy LJ (1980) the infrared spectra of complex molecules: advances in infrared group
frequencies. Chapman & hall, New York
160. Coates J (2000) Interpretation of infrared spectra, a practical approach. In: meyers RA (ed)
Encyclopedia of analytical chemistry. Wiley, Chichester, pp 10815–10837
161. Dobrowolski JCz, Jamróz MH, Kołos R, Rode JE, Sadlej J (2007) Theoretical prediction
and the first IR-matrix observation of several L-cysteine molecule conformers. ChemPhysChem 8:1085–1094
162. Dobrowolski JCz, Jamróz MH, Kołos R, Rode JE, Sadlej J (2008) IR low-temperature
matrix and ab initio study on β-alanine conformers. ChemPhysChem 9:2042–2051
163. Dobrowolski JCz, Jamróz MH, Kołos R, Rode JE, Cyrański MK, Sadlej J (2010) IR lowtemperature matrix, X-ray and ab initio study on L-isoserine conformations. Phys Chem
Chem Phys 12:10818–10830