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The use of molecular electrostatic potentials as hydrogen-bonding-donor parameters for QSAR studies

✍ Scribed by Taravat Ghafourian; John C. Dearden

Book ID
113619696
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
364 KB
Volume
59
Category
Article
ISSN
0014-827X

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Hydrogen bonding, electrostatic, and polarization energies were computed for hydrogen-bonded complexes of HF with each of the 20 natural amino acids and also for certain complexes involving two amino acids each. The AM1 method was employed for the calculation of hydrogen bonding energies at the self