A surface site interaction point methodology for macromolecules and huge molecular databases
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24695
Abstract: Determining the position and magnitude of Surface Site Interaction Points (SSIP) is a useful technique for understanding intermolecular interactions. SSIPs have been used for the prediction of solvation properties and for virtual co‐crystal screening. To… read more here.
Keywords: methodology; molecular databases; site interaction; surface site ... See more keywords
The surface site interaction point approach to non-covalent interactions.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Society reviews"
DOI: 10.1039/d2cs00701k
Abstract: The functional properties of molecular systems are generally determined by the sum of many weak non-covalent interactions, and therefore methods for predicting the relative magnitudes of these interactions is fundamental to understanding the relationship between… read more here.
Keywords: interaction; surface site; non covalent; approach ... See more keywords