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Biointerphases

Journal for Biophysical Chemistry

Table 1 Stress induced by the minerals in the DNA molecules (Δτ; in kcal/mol), stretching, bending and torsional contributions to the stress (Δ E str , Δ E bnd and Δ E tor , respectively), inter-chain distance (IC; in Å) and root mean square deviations (RMSD; in Å) between the initial and the relaxed conformations of the biomolecule for different systems encapsulated in HAp and FAp

From: Modeling biominerals formed by apatites and DNA

 

Δτ a

ΔE str

ΔE bnd

ΔE tor

IC b

RMSD c

 

HAp···ds B-DNA

I

−277

−32

−291

+46

22.8

3.5

II

−2460

−311

−2160

+11

19.8

1.7

III

−1975

−228

−1903

+156

18.7

4.2

 

FAp···ds B-DNA

I

+698

+961

−385

+122

17.6

9.7

 

HAp···ss DNA

I

−239

−22

−236

+19.2

-

10.3

 

FAp···ss DNA

I

−204

−18

−234

+48

-

11.1

  1. a Eqn (1). b Calculated with respect to the center of masses of each strand. c The RMSD was calculated considering all the atoms of the duplexes.
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