Free-Energy Surface Prediction by Flying Gaussian Method: Multisystem Representation

Representation of a digitized surface by triangular faces

This paper proposes a triangulation method for a digitized surface whose points are located on a regular lattice. The method relies on an iterative and adaptive splitting of triangular faces of an initial polyhedral surface. Assuming a bijection between the digitized surface and its approximation, a partition of the data base is performed. The method allows the measurement of the local quality ...

Representation of a digitized surface by triangular faces

This paper proposes a triangulation method for a digitized surface whose points are located on a regular lattice. The method relies on an iterative and adaptive splitting of triangular faces of an initial polyhedral surface. Assuming a bijection between the digitized surface and its approximation, a partition of the data base is performed. The method allows the measurement of the local quality ...

Energy Suboptimal Collision-Free Reconfiguration for Spacecraft Formation Flying

Free-energy analysis of solvation with the method of energy representation.

A new theory of solutions, the method of energy representation, is introduced by adopting the solute-solvent interaction energy as the coordinate of distribution functions. The density-functional theory is formulated over the energy coordinate, and an approximate functional for the solvation free energy is given in terms of energy distribution functions in the solution and reference solvent sys...

Free Energy Calculations by the Molecular Mechanics Poisson-Boltzmann Surface Area Method.

Detailed knowledge of how molecules recognize interaction partners and of the conformational preferences of biomacromolecules is pivotal for understanding biochemical processes. Such knowledge also provides the foundation for the design of novel molecules, as undertaken in pharmaceutical research. Computer-based free energy calculations enable a detailed investigation of the energetic factors t...