Exploration of the full conformational landscapes of gaseous aromatic amino acid phenylalanine: An ab initio study

Huang, Zhijian; Yu, Wenbo; Lin, Zijing

doi:10.1016/j.theochem.2005.10.043

Cited by 72 publications

(87 citation statements)

References 38 publications

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“…14, together with the results for the thermal average (bottom panel in Fig. 14) obtained by taking into account the relative populations given in [46]. For the most populated conformers (and therefore for the averaged results), the frequencies at which the dominant peaks appear are in good agreement with those observed experimentally.…”

Section: Page 6 Of 12 Jstqesupporting

confidence: 70%

“…, and can be written as follows: [46]. These energies are approximately given by the Kohn-Sham orbital energies resulting from the VWN-transition state calculations.…”

Section: Theoretical Methods and Discussionmentioning

confidence: 99%

“…13) at the temperature of the experiment (430K), according to previous theoretical work [46]. The corresponding Fourier spectra are shown in Fig.…”

Section: Page 6 Of 12 Jstqementioning

confidence: 96%

See 2 more Smart Citations

Ultrafast Charge Dynamics in an Amino Acid Induced by Attosecond Pulses

Calegari

Ayuso

Trabattoni

et al. 2015

IEEE J. Select. Topics Quantum Electron.

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Section: Page 6 Of 12 Jstqesupporting

confidence: 70%

“…, and can be written as follows: [46]. These energies are approximately given by the Kohn-Sham orbital energies resulting from the VWN-transition state calculations.…”

Section: Theoretical Methods and Discussionmentioning

confidence: 99%

See 1 more Smart Citation

Ultrafast Charge Dynamics in an Amino Acid Induced by Attosecond Pulses

Calegari

Ayuso

Trabattoni

et al. 2015

IEEE J. Select. Topics Quantum Electron.

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“…They are typical multiconformer systems with numerous local minima associated with different conformational arrangements of the side chain and exploring their conformational space is interesting in its own right. [1][2][3][4] Phenylalanine (PheN) is an essential, nonpolar, a-amino acid with an aromatic side chain. The body converts phenylalanine into tyrosine, another amino acid that is needed to make proteins, brain chemicals including L-dopa, epinephrine, norepinephrine, and thyroid hormones.…”

Section: Introductionmentioning

confidence: 99%

A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions ofL‐phenylalanine

2011

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The structure and stability of various conformations of L-phenylalanine (PheN) and its zwitterions (PheZ), along with their ionized counterparts, cation (PheC) and anion (PheA), generated by adding and removing a proton respectively, have been investigated using first principle calculations in vacuum and in solution. This is followed by an extensive study on various possible dimer (PheD) conformations, which are noncovalently bound units without a peptide bond. This study results in 52, 31, 12, 9, and 11 minimum energy structures on the potential energy surfaces of PheD, PheN, PheC, PheA, and PheZ, respectively. Several important nonbonded interactions such as hydrogen bonds, NH-π, CH-π, OH-π, and π-π interactions, which impart stability to the monomeric and dimeric units, have been analyzed. The capability and strength of the nonbonded interactions drastically changing the conformational orientations of monomeric units has been illustrated.

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“…Finally, the potential energy surfaces (PES) of these molecular systems are very complex, which may have many local minima very close in energy, often separated by low energy barrier. These minima may be located in very flat PES where wide change of the geometry of the molecule can occur with low energy change regions [1][2][3][4].…”

Section: Introductionmentioning

confidence: 99%

Potential Energy Surface (PES) Scan of Gas-Phase L-Proline

Guerdaoui

Kahoui

Bourjila

et al. 2014

ILCPA

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We performed here a systematic ab initio calculations on neutral gas-phase L-proline. A total of 8 local minima were located by geometry optimization of the trial structures using density functional theory (DFT) with B3LYP three parameter hybrid potential coupled with the 6-31G)d( basis set. The absolute minimum obtained will be subject to a rigid potential energy surface (PES) scan by rotating its carboxylic group using the same method with more accurate basis set B3LYP/6-311++G(d,p), to get a deeper idea about its conformational stability. The main aim of the present work was the study of the rigidity of the L-proline structure and the puckering of its pyrrolidine ring.

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Exploration of the full conformational landscapes of gaseous aromatic amino acid phenylalanine: An ab initio study

Cited by 72 publications

References 38 publications

Ultrafast Charge Dynamics in an Amino Acid Induced by Attosecond Pulses

Ultrafast Charge Dynamics in an Amino Acid Induced by Attosecond Pulses

A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions ofL‐phenylalanine

Potential Energy Surface (PES) Scan of Gas-Phase L-Proline

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