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 6
Computer simulated and number of fondaparinux molecules bound per polymer for polymers with 3 to 20 attached R4-1 binding groups. The HBSPCMs had an of 4.0 nm and an of 9.16 Å. and number of fondaparinux molecules bound to a polymer are the geometric and arithmetic means, respectively, of 1,000 calculated values. The error bars represent the 95% confidence intervals.
