Dear developers: I have set contact with Walter F. de Azevedo, Jr. (Pontificia Universidade Católica do Rio Grande do Sul, Porto Alegre, Brazil), who has developed an algorithm for finding hydrogen bonds between proteins and ligands. Apparently, this algorithm may also be used for protein-protein H-bonds (e.g. H-bonds involving amino acid sidechains, a need that has been discussed often in Jmol lists). They also have algorithms for other types of protein-ligand interaction, using several scoring functions, finally aiming at estimation of binding affinities.
The IHBAS program (in C++) that does the H-bond scoring looks simple enough in its definition and is open source (at least declared so, though it seems not available yet), so I asked whether it could be adapted into Jmol. Walter has proposed that we start a collaboration to implement his algorithms into Jmol. Ideas/proposals are welcome. I will let you know more when we decide on the course of action (a custom version of Jmol, a branch, ...). ------------------------------------------------------------------------- Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything Open Source. http://sourceforge.net/services/buy/index.php _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
