Solvation parameters for amino acids

✍ Scribed by Smith, Brian J.

• Book ID: 101221350
• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 253 KB
• Volume: 20
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199903)20:4<428::aid-jcc4>3.0.co;2-1

✦ Synopsis

Atomic radii have been derived for the common amino acid side Ž . chains using a solvent interaction potential SIP based on quantum mechanically derived charges. Solvation energies calculated using these parameters are compared with those obtained using other sets of radii and charges, and from alternative methods. The differences from the experimental solvation energies for the nonionizable residues are all less than 10 kJ mol y1 . The largest error in Ž y1 . the solvation energy occurs for acetic acid y16.0 kJ mol . For the charged side chain systems the difference from experiment are all less than 10 kJ mol y1 . SIP parameters for the aminoacetaldehyde derivatives of the common amino acids are presented. These are used in the calculation of the relative binding energies of six benzamidine inhibitors with trypsin.