Mineral and Protein-Bound Water and Latching Action Control Mechanical Behavior at Protein-Mineral Interfaces in Biological Nanocomposites

Table 1

CHARMm forcefield parameters for aragonite.

Bond	K^B (Kcal/molÅ^2)	𝑟𝑜
C–O1	9219.28	1.30
C–O2	9219.28	1.28
Angle	K^A (Kcal/molrad^2)	𝜃𝑜
O1–C–O1	214.7613	119.58
O2–C–O2	214.7613	120.19
Nonbonded	σ ij	ε ij
Ca–O1	2.71	1.52
Ca–O2	2.71	1.52
C–O1	2.999	1.5
C–O2	2.999	1.5
O1-O2	2.855	0.35
𝜎𝑖𝑗=(𝜎𝑖+𝜎𝑗)/2;𝜀𝑖𝑗=𝜀𝑖∗𝜀𝑗	𝜎𝑖	𝜀𝑖
O	2.855	1.6023
C	3.143	1.7639
Ca	2.565	1.4395