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 2
Time evolution of (a) the potential energy (kcal mol−1) and (b) the temperature (K) for a model system consisting of 1 R4-1 molecule, 1 fondaparinux molecule, 2,600 water molecules, and 7 Na+ atoms.
