Use of Molecular Dynamics for the Refinement of an Electrostatic Model for the In Silico Design of a Polymer Antidote for the Anticoagulant Fondaparinux
Figure 11
Comparison of computer simulated values for polymers consisting of R4-1 binding groups and R6-1 binding groups with effective charges of (a) a value equivalent to the undisclosed effective charge of the R4-1 binding groups and (b) a value +1 greater than that of R4-1. Polymers of radii, , of 2.0 nm, 4.0 nm, 6.0 nm, and 10.0 nm were tested with the number of binding groups ranging from 3 to 10 and using an of 9.16 Å. is the geometric mean of 1,000 calculated values. The error bars represent the 95% confidence interval.
