Use of the Supermolecule Approach To Model the Syn and Anti Conformations of Solvated Cyclic 3‘,5‘-Adenosine Monophosphate

The supermolecule approach has been used to model the hydration of cyclic 3‘,5‘-adenosine monophosphate, cAMP. Model building combined with PM3 optimizations predict that the anti conformer of cAMP is capable of hydrogen bonding to an additional solvent water molecule compared to the syn conformer. The addition of one water to the syn superstructure with concurrent rotation of the base about the glycosyl bond to form the anti superstructure leads to an additional enthalpy of stabilization of approximately −6 kcal/mol at the PM3 level. This specific solute−solvent interaction is an example of a large solvent effect, as the method predicts that cAMP has a conformational preference for the anti isomer in solution. This conformational preference results from a change in the number of specific solute−solvent interactions in this system. This prediction could be tested by NMR techniques. The number of waters predicted to be in the first hydration sphere around cAMP is in agreement with the results of hydration studies of nucleotides in DNA. In addition, the detailed picture of solvation about this cyclic nucleotide is in agreement with infrared experimental results.

Investigation of the Design of a Bistable Micro-Chemical-Mechanical Device Utilizing Lateral Buckling

The Gracias Laboratory at Johns Hopkins University has developed microgrippers which utilize chemically-actuated joints to be used in micro-surgery. These grippers, however, take up to thirty minutes to close fully when activated biochemicals in the human body. This is very problematic and could limit the use of the devices in surgery. It is the goal of this research to develop a gripper that uses theGracias Laboratory's existing joints in conjunction with mechanical components to decrease the closing time. The purpose of including the mechanical components is to induce a state of instability at which time a small perturbation would cause the joint to close fully.The main concept of the research was to use the lateral buckling of a triangular gripper geometry and use a toggle mechanism to decrease the closure time of the device. This would create a snap-action device mimicking the quick closure of a Venus flytrap. All developed geometries were tested using finite element analysis to determine ifloading conditions produced the desired buckled shape. This research examines lateral buckling on the micro-scale and the possibility ofusing this phenomenon in a micro-gripper. Although a final geometry with the required deformed shaped was not found, this document contains suggestions for future geometries that may produce the correct deformed shape. It was determined through this work that in order to obtain the desired deformed shape, polymeric sections need to be added to the geometry. This simplifies the analysis and allows the triangular structure to buckle in the appropriate way due to the added joints. Future work for this project will be completed by undergraduate students at Bucknell University. Fabrication and testing of devices will be done at Johns Hopkins University in the Gracias Laboratory.