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Cover Image, Volume 41, Issue 6
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25895
Subject(s) - domain (mathematical analysis) , cover (algebra) , image (mathematics) , representation (politics) , chemistry , position (finance) , computer science , volume (thermodynamics) , crystallography , combinatorics , artificial intelligence , mathematics , physics , thermodynamics , political science , mechanical engineering , engineering , mathematical analysis , finance , politics , law , economics
Lipid‐dependent membrane binding of a PH domain, an archetypal membrane binding domain, is captured and reported in the article by Emad Tajkhorshid and Shashank Pant on page 489. A PIP3 lipid needed for binding of the PH domain is shown in vdW representation (carbon atoms shown in yellow), while the surrounding heterogenous membrane containing PS and PC lipids are represented in green and grey lines respectively. The bound state of the protein with key residues coordinating the headgroup of PIP3 are shown on the left, while a number of solution states of the protein are shown using a lower resolution ‐ middle and right. The free energy profile calculated for the process is drawn clearly, showing the position of the bound state as a minimum energy state, which is relatively stable compared to the solution phase. DOI: 10.1002/jcc.26109