MOLECULAR MECHANICS SIMULATION OF URACIL ADLAYERS ON MOLYBDENUM-DISULFIDE AND GRAPHITE SURFACES

Molecular mechanics using the Dreiding II force field was applied to t he self-assembled monolayer configurations of the nucleic acid base ur acil on molybdenum disulfide and graphite surfaces. Energy minimizatio n calculations were used to refine the structures determined by scanni ng tunneling microscopy studies of the monolayer systems and allowed d iscrimination between competing models on the basis of final configura tions and local minima convergence.