Szybki TK 1.8.4¶
- A new OESingleConfResult::GetRelLnQ method has been added for retrieving the logarithm of the relative vibrational-rotational partition function with respect to the minimum free-energy conformation.
Major bug fixes¶
- Previously, when protein-ligand systems where ligands were made of two or more molecules (for example, an inhibitor + water molecule), interligand IEFF interaction energy was not correctly calculated in two cases: (1) for single point calculations and (2) for solid-body ligand pose optimization. In both cases, the total protein-ligand interaction energy was not affected. In the second case, optimization itself was not affected. This issue has been fixed.
Minor bug fixes¶
- Internal refactoring has been performed to improve stability.
- Memory leaks related to protein-ligand interaction and handling protein flexibility have been fixed.
- The unused OEMMFFSubsetVdw class has been removed.
- Cross-references have been fixed in several sections.
Java- and C#-specific changes¶
- The following examples were added for Java and C#:
- Ligand in vacuum optimization
- Optimize multiple ligands in Sheffield solvation model
- Partially flexible protein optimization
- Partially flexible protein with Newton-Raphson optimization
- FreeForm Solvation
- FreeForm Conformer
- Entropy of a bound ligand
- Bound ligand optimization
- Rigid receptor optimization
- Newton-Raphson optimization
- Bound and solution entropy
- PB Protein-ligand binding