Rizwana Biviji, Nikita Vora, Nalani Thomas, Daniel Sheridan, Cindy M Reynolds, Faith Kyaruzi, Swapna Reddy
Evaluating the network adequacy of vision care services for children in Arizona: A cross sectional study
AIMS public health
amidebond equilibrium probability density peq expu u local potential associated conformational entropy sk peq ln peq ln derived rho gtpase binding domain plexinb1 rbd monomer dimer 1 md simulations objective elucidate effect dimerization dynamic structure rbd dispersed peaked peq functions indicate flexibility rigidity respective concepts used context l1 l3 loops throughout highly flexible l2 loop secondary structure elements generally rigid l4 loop flexible monomer rigid dimer overall many residues flexible dimer features implications discussed unexpectedly find monomer unit 1 dimer short d1 unusually flexible whereas monomer unit 2 short d2 rigid rbd monomer revealed due engagement slowtointermediate conformational exchange detected previously 15n relaxation experiments motions occur rates order 103104 s1 hence cannot completely sampled course 1 simulation however extent rigid d2 affected small enough enable physically relevant analysis entropy difference d2 monomer yields entropic contribution 7 07 kjmol free energy rbd dimerization previous work aimed similar objectives used 50100 ns md simulations results present result differ considerably summary bondvector peq functions derived directly long md simulations useful descriptors protein structural dynamics provide accurate conformational entropy within scope slow conformational exchange useful even presence incomplete sampling