A chain tree is a data structure for representing changing protein conformations. It enables very fast detection of clashes and free potential energy calculations. The efficiency of chain trees is closely related to the bounding volumes associated with chain tree nodes. A protein subchain associated with a node of a chain tree will clash with another subchain only if their bounding volumes inte...

It is well known that small molecules (ligands) do not necessarily adopt their lowest potential energy conformations when binding to proteins. Analyses of protein-bound ligand crystal structures have reportedly shown that many of them do not even adopt the conformations at local minima of their potential energy surfaces (local minimum conformations). The results of these analyses raise a concer...

In this paper the vibration of a spinning cylindrical shell made of functional graded material is investigated. After a brief introduction of FG materials, by employing higher order theory for shell deformation, constitutive relationships are derived. Next, governing differential equation of spinning cylindrical shell is obtained through utilizing energy method and Hamilton’s principle. Making ...

Space-filling designs are important in computer experiments, which critical for building a cheap surrogate model that adequately approximates an expensive code. Many design construction techniques the existing literature only applicable rectangular bounded space, but real world applications, input space can often be non-rectangular because of constraints on variables. One solution to generate c...