Prime Energy Properties

A Prime energy calculation produces the Prime Energy, and in addition generates individual contributions to the energy of various types, as described in Table 1. These properties are written to Maestro files as Prime properties. Other properties that are derived from the Prime Energy, such as binding energies, are often also broken down into these contributions. Further information on these properties can be found in Reference 3

Table 1. Output energy property types from a Prime calculation.

Property

Description

Coulomb

Coulomb energy

Covalent

Covalent binding energy

vdW

Van der Waals energy

Lipo

Lipophilic energy

Solv GB

Generalized Born electrostatic solvation energy

Energy

Prime energy

Hbond

Hydrogen-bonding correction

Packing

Pi-pi packing correction

SelfCont

Self-contact correction