OpenEye is pleased to announce the release of SZMAP v1.2.1. This is a critical upgrade that fixes several bugs.
HIGHLIGHTS FROM THIS RELEASE:
- The Water Orientation VIDA Extension (version 1.1.2) now displays the correct water orientations for results from SZMAP version 1.2.0. Previous versions of the extension could produce random orientations for waters.
- The Water Orientation VIDA Extension now saves orientation probability, ensemble energy, vdW, and order data for probe molecules as SDData, which can then be exported into .sdffiles.
- The Water Orientation VIDA Extension no longer corrupts the overlay of 2D depictions in VIDA’s 3D window.
- GAMEPLAN no longer crashes if every water position tested clashes in the stabilization stage of the calculation.
- PCH no longer perceives neutral, sidechain-bonded cysteine’s as anionic when assigning partial charges.
- PCH output no longer duplicates protein atoms when the input protein has unusual metal containing groups. Proteins with standard metal containing groups, such as HEM’s, are unaffected.
- The PCH option -nonsymmetrized_charges now operates properly to control AM1BCC partial charges. The default behavior has not changed.
SZMAP uses semi-continuum Poisson-Boltzmann electrostatics to map variations in solvent properties in a protein binding site. It identifies key waters, shows their interactions, compares them to the corresponding ligand atoms, and determines whether neighboring waters aid or hinder binding. The included tool, GAMEPLAN, suggests ways to modify ligand chemistry based on this understanding of water structure in the immediate environment of the ligand. SZMAP is available for download now. Existing licenses will continue to work. To obtain a new license, please contact your account manager or email firstname.lastname@example.org.