## ST0 3G SCF computations are used to determine the most favorable sites of water fixation and the lability of the bindin on the dimethyiphosphata anidn. A newly circuhr region of attraction fo7 water'surrounds ach of the anionic oxygens and a number of other possible hydr-tion sites ye found wit
Quantum-mechanical studies of environmental effects on biomolecules. III. Ab initio model studies of the hydration of peptides and proteins
β Scribed by G. N. J. Port; A. Pullman
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 600 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0020-7608
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Previous ab initio computations revealed that the conformational building unit of the Ε½ . right-handed helix f y54Π, f y45Π is not an energy minimum on two-Ε½ Γ 4 . dimensional-type Ramachandran potential energy surfaces E s E , . Theoretical investigations were performed on several single-amino-acid
The chemical shift anisotropy and the isotropic magnetic shielding constant of the hydrogen nuclei in the (H,O),. (H20)3, (H,O), and H,O systems have been calculated using ab initio quantum-mechanical techniques. The results show that secondary hydrogen bonding has a significant effect on these two
Apolar, neutral peptides have been shown to ionize extremely well under the conditions used for electrospray ionization mass spectrometry (ESIMS). Peptides for which the conformations have been independently determined in solution and in crystals have been examined by ESIMS. Studies of peptide helic
## Abstract Employing introductory (3β21G RHF) and mediumβsize (6β311++G\*\* B3LYP) __ab initio__ calculations, complete conformational libraries, containing as many as 27 conformers, have been determined for diamide model systems incorporating the amino acids valine (Val) and phenylalanine (Phe).