Journal for Biophysical Chemistry
Table 3 Adsorption free energies for TGTG-X-GTGT peptide on silica glass surface using available CHARMM parameters and the tuned IFF parameter set
-X- | Adsorption free energy (kcal/mol) | ||
|---|---|---|---|
Exp.a | CHARMM param. | Tuned IFF param. | |
Asn (N) | −1.8 (0.9) | −10.5 (7.9) | −2.1 (0.5) |
Asp (D) | −0.5 (0.9) | −7.6 (4.5) | −0.8 (0.4) |
Gly (G) | −1.9 (0.9) | −8.2 (3.5) | −1.7 (0.7) |
Lys (K) | −2.0 (0.9) | −9.7 (0.7) | −2.0 (0.3) |
Phe (F) | −1.2 (0.9) | −6.2 (2.0) | −1.4 (0.5) |
Thr (T) | −0.7 (0.9) | −8.9 (4.7) | −1.3 (0.4) |
Trp (W) | −0.9 (0.9) | −9.0 (3.7) | −1.2 (0.4) |
Val (V) | −0.7 (0.9) | −9.0 (4.0) | −1.1 (0.4) |
- The results are given as: Mean (±95 % confidence interval)
- a95 % confidence interval for experimental data obtained from confidence intervals about linear regression line used for the correlation between F
des
measured by AFM and
determined by SPR
determined by SPR