Comparison of software for molecular mechanics modeling
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A parallel study of the radical copper enzyme galactose oxidase (GOase) and a low mol. wt. analog of the active site was performed with dynamic d. functional and mixed quantum-classical calcns. This combined approach enables a direct comparison of the prop ...
A scheme is proposed for calcg. electrostatic potential (ESP) derived charges from mixed quantum mechanics/ mol. mechanics (QM/MM) mol. dynamics simulations. These charges are fitted to the electrostatic field due to the quantum charge d. evaluated on the ...
Carbon nanotubes are novel materials with unique electrical and mechanical properties. Here we present results on their atomic structure and mechanical properties in the adsorbed state, on ways to manipulate individual nanotubes, on their electrical proper ...
