Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-021-00388-4
Abstract: We systematically tested the Autodock4 docking program for absolute binding free energy predictions using the host-guest systems from the recent SAMPL6, SAMPL7 and SAMPL8 challenges. We found that Autodock4 behaves surprisingly well, outperforming in many… read more here.
Keywords: guest systems; binding free; sampl6 sampl7; host guest ... See more keywords
Aqueous highly emissive host-guest systems by host enhanced intramolecular charge transfer
Sign Up to like & getrecommendations! Published in 2020 at "Dyes and Pigments"
DOI: 10.1016/j.dyepig.2019.107919
Abstract: Abstract Highly emissive host-guest systems have been an emerging topic which combines dynamic supramolecular system with fluorescent dyes. In this work, we report the host-guest interactions between (E)-1-benzyl-4-(2-(pyren-1-yl)vinyl)pyridin-1-ium bromide (PVP) and cucurbit[n]uril (CB[n], n = 7, 8),… read more here.
Keywords: emissive host; guest systems; highly emissive; host enhanced ... See more keywords
Computing Rates and Understanding Unbinding Mechanisms in Host-Guest Systems.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01075
Abstract: The long time scale associated with ligand residence times renders their computation challenging. Therefore, the influence of factors like solvation and steric hindrance on residence times is not fully understood. Here, we demonstrate in a… read more here.
Keywords: understanding unbinding; guest systems; host guest; residence times ... See more keywords