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AssigneeAccelrys Software Inc.
InventorsVelin Zlatkov Spassov, Liqun Yan, Sandor Szalma
Estimating the term…
The disclosure relates to a method of estimating the polar component of the solvation energy for a molecule embedded in different media. In one embodiment, the molecule is partially embedded in a membrane. For an atom of the molecule, the polar component of the atom's solvation energy is represented as a combination of at least a self-energy term and a screening-effect term. The self-energy term represents the contribution to the atom's polar component made by the membrane and the molecule's other atoms located inside the membrane. The screening-effect term represents the typically negative contribution to the atom's polar component made by the molecule's other atoms located outside the membrane. An analytical function is used to calculate the self-energy term. In a preferred embodiment, the analytical function is a function of the distance from the atom to the membrane, the van der Waals radius of the atom, and the thickness of the membrane. The effective Born radius of the atom is then determined based on its polar component. The effective Born radii of the atoms are then used to determine the polar component of the solvation energy for the molecule.
A method of estimating a polar component of a solvation energy of a molecule, the molecule being partially embedded in a membrane and partially embedded in a solution, the method comprising:
A system for calculating a polar component of a solvation energy of a molecule, the molecule being partially embedded in a membrane and partially embedded in a solution, the system comprising:
A method of estimating a polar component of a solvation energy of a molecule, the molecule being embedded in a first medium and a second medium, the first medium forming a substantially regular geometric shape, the method comprising:
A method of estimating a polar component of a solvation energy of a molecule, the molecule being embedded in a first medium and a second medium, the first medium forming a substantially regular geometric shape, the method comprising:
A method of modeling a molecular system comprising a plurality of atoms in an environment having a first region characterized by a first dielectric constant and a second region characterized by a second dielectric constant, the method comprising:
A method of computing configuration energies of molecules or molecular systems, wherein the molecules or molecular systems being modeled are in an environment including at least a first region characterized by a first dielectric constant and a second region characterized by a second dielectric constant, and wherein said configuration energies are computed at least in part by computing atomic solvation energies of atoms in said molecules or molecular systems;
Dependencies are inferred from the claim text.