01646nas a2200169   4500008004100000022001400041245015000055210006900205260007100274300001400345490000800359520092000367100001801287700002501305700001501330856013101345       2015                        eng d  a1520-610600aPropensity of self-assembled leucine-lysine diblock copolymeric alpha-helical peptides to remain in parallel and antiparallel alignments in water0 aPropensity of selfassembled leucinelysine diblock copolymeric al  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcJUL  a9520-95310 v1193 a<p>Molecular dynamics Simulation study of alpha-helical diblock copolypeptides: preassembled in parallel and antiparallel alignments in water are presented. The assembled peptide lamellar structures were not disrupted even: after performing three step simulation protocols. Primarily hydrogen bonds between peptide are responsible for the stability: The analysis of the trajectory also suggests that Water plays a significant role in favoring self assembly We have detected continuous hydrogen bonded network structure, which is further responsible for the stability Of the lamellar structures. We have performed a detailed analysis of the hydrogen bonded network structure and its length. Further, free energy calculations revealed that the degree of stability for both lamellae are similar. The present study provides structural insight into the stability of self-assembled structures of block copolypeptides.</p>1 aSarkar, Sujit1 aPandey, Prithvi, Raj1 aRoy, Sudip  uhttp://library.ncl.res.in/content/propensity-self-assembled-leucine-lysine-diblock-copolymeric-alpha-helical-peptides-remain-001991nas a2200229   4500008004100000022001400041245008900055210006900144260000900213300001200222490000800234520124000242653001901482653001901501653002501520653002601545653001801571100001801589700002401607700001501631856011501646       2018                        eng d  a0167-732200aPhase diagram of self-assembled sophorolipid morphologies from mesoscale simulations0 aPhase diagram of selfassembled sophorolipid morphologies from me  cMAR   a198-2070 v2543 a<p>We have constructed a phase diagram from the self-assembled morphologies of linolenic acid sophorolipid in water by performing mesoscale simulations in different concentrations. The dependence of morphologies and its properties of the self-assembled structure as a function of the concentration of bolaamphiphile in water are investigated. Two hydrophilic head groups and one hydrophobic tail group of bolaamphiphile have been mapped to beads for mesoscale simulation. The interaction parameters between different beads are calculated using Flory-Huggins solution theory. Flory-Huggins x-parameters have been calculated from atomistic simulation and experimental data of pure components constituting linolenic acid sophorolipid. We have obtained different self-assembled morphologies depending upon the concentrations of sophorolipid in water. We have explored the arrangements of hydrophobic and hydrophilic groups of the sophorolipid chains in the different morphologies. The sophorolipid chains found to be present in different structural arrangements. The residence time and flip frequency of these lipids in different orientations have been calculated and discussed in this work. (C) 2018 Elsevier B.V. All rights reserved.</p>10aBolaamphiphile10aFlip frequency10aMesoscale simulation10aOrientation of chains10aSelf-assembly1 aSarkar, Sujit1 aChakraborty, Souvik1 aRoy, Sudip  uhttp://library.ncl.res.in/content/phase-diagram-self-assembled-sophorolipid-morphologies-mesoscale-simulations