An atomistic view of solvent-free protein liquids: the case of Lipase A

2021 ◽  
Vol 23 (12) ◽  
pp. 7302-7312
Author(s):  
Sudarshan Behera ◽  
Sudip Das ◽  
Sundaram Balasubramanian
Keyword(s):  
Liquid State ◽  
Md Simulations ◽  
Solvent Free ◽  
Free Protein ◽  
Surfactant Interactions ◽  
Lipase A

Atomistic MD simulations of anhydrous surfactant-coated protein liquids reveal their intermolecular structure. Inter-surfactant interactions stabilize the liquid state. Dynamics of trace amounts of water offer clues on enhancing the activity.

Geometry of OH⋯O interactions in the liquid state of linear alcohols from ab initio molecular dynamics simulations

2020 ◽  
Vol 22 (12) ◽  
pp. 6690-6697 ◽  
Author(s):  
Aman Jindal ◽  
Sukumaran Vasudevan
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid State ◽  
Crystalline State ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Linear Alcohols ◽  
Dynamics Simulations

Hydrogen bonding OH···O geometries in the liquid state of linear alcohols, derived from ab initio MD simulations, show no change from methanol to pentanol, in contrast to that observed in their crystalline state.

ChemInform Abstract: Solvent-Free Protein Liquids and Liquid Crystals.

ChemInform ◽  
2009 ◽  
Vol 40 (44) ◽  
Author(s):  
Adam W. Perriman ◽  
Helmut Coelfen ◽  
Roy H. Hughes ◽  
Claire L. Barrie ◽  
Stephen Mann
Keyword(s):  
Liquid Crystals ◽  
Solvent Free ◽  
Free Protein

Solvent-Free Protein Liquids and Liquid Crystals

2009 ◽  
Vol 121 (34) ◽  
pp. 6360-6364 ◽  
Author(s):  
Adam W. Perriman ◽  
Helmut Cölfen ◽  
Roy W. Hughes ◽  
Claire L. Barrie ◽  
Stephen Mann
Keyword(s):  
Liquid Crystals ◽  
Solvent Free ◽  
Free Protein

scholarly journals Functionalization of Biphenylcarbazole (CBP) with Siloxane-hybrid Chains for Solvent-Free Liquid Materials

2021 ◽  
Author(s):  
Janah Shaya ◽  
Gabriel Correia ◽  
Benoit heinrich ◽  
Jean-Charles Ribierre ◽  
Kyriaki Polychronopoulou ◽  
...  
Keyword(s):  
Liquid State ◽  
Room Temperature ◽  
High Reactivity ◽  
Solvent Free ◽  
Side Reactions ◽  
Conjugated Systems ◽  
Pi Conjugated ◽  
Optoelectronic Applications ◽  
Temperature Liquid ◽  
Metal Catalyzed

We report herein the synthesis of siloxane-functionalized CBP molecules (4,4’-bis(carbazole)-1,1′-biphenyl) for liquid optoelectronic applications. The room-temperature liquid state is obtained through a convenient functionalization of the molecules with heptamethyltrisiloxane chains via hydrosilylation of alkenyl spacers. The synthesis comprises screening of metal-catalyzed methodologies to introduce alkenyl linkers into carbazoles (Stille and Suzuki Miyaura cross-couplings), incorporate the alkenylcarbazoles to dihalobiphenyls (Ullmann coupling), and finally introduce the siloxane chains. The used conditions allowed the synthesis of the target compounds, despite the high reactivity of the alkenyl moieties bound to π-conjugated systems toward undesired side reactions such as polymerization, isomerization, and hydrogenation. The features of these solvent-free liquid CBP derivatives make them potentially interesting for fluidic optoelectronic applications.

Charge transfer liquid: a stable donor–acceptor interaction in the solvent-free liquid state

2019 ◽  
Vol 55 (63) ◽  
pp. 9371-9374 ◽  
Author(s):  
Vivek Chandrakant Wakchaure ◽  
Lekshmi V. Pillai ◽  
Goudappagouda Goudappagouda ◽  
Kayaramkodath Chandran Ranjeesh ◽  
Suman Chakrabarty ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Liquid State ◽  
High Stability ◽  
Solvent Free ◽  
Acceptor Interaction ◽  
Donor Acceptor

A new charge transfer solvent-free liquid having high stability even with donor–acceptor ratio of 1000 : 1 is demonstrated.

Local Atomic Structures and Plastic Deformation Modes in the Supercooled Liquid State of La55Al25Ni20

2000 ◽  
Vol 644 ◽  
Author(s):  
Tadakatsu Ohkubo ◽  
Yoshihiko Hirotsu ◽  
Akihisa Inoue
Keyword(s):  
Plastic Deformation ◽  
Phase Separation ◽  
Liquid State ◽  
Constant Strain Rate ◽  
Structural Data ◽  
Supercooled Liquid ◽  
Md Simulations ◽  
Local Phase ◽  
Atomic Structures ◽  
Supercooled Liquid State

AbstractAn in-situ electron diffraction structure analysis of La55Al25Ni20in the supercooled liquid temperature range (ΔTx) revealed a gradual structural change with a local phase separation due to strong atomic correlations especially of La-La and Al-Ni. On the basis of the structural data, structure models corresponding to the structures at temperatures between Tg and Tx were constructed using molecular dynamics (MD) simulation technique. These constructed structure models were then utilized for MD simulations to understand plastic deformation in the supercooled liquid state under a constant strain-rate. A larger elongation was obtained for the structure in the middle of the ΔTx range, but for the structure near Tx the elongation was relatively smaller which was supposed to be due to the local phase separation. These simulation results correspond well to the experimental elongation behaviors in the superplastic deformation that the elongation is enhanced in the middle of ΔTx but suppressed as the temperature is increased towards Tx.

A Polymer Surfactant Corona Dynamically Replaces Water in Solvent-Free Protein Liquids and Ensures Macromolecular Flexibility and Activity

2012 ◽  
Vol 134 (32) ◽  
pp. 13168-13171 ◽  
Author(s):  
François-Xavier Gallat ◽  
Alex P. S. Brogan ◽  
Yann Fichou ◽  
Nina McGrath ◽  
Martine Moulin ◽  
...  
Keyword(s):  
Solvent Free ◽  
Free Protein ◽  
Polymer Surfactant

Solvent-Free Protein Liquids and Liquid Crystals

2009 ◽  
Vol 48 (34) ◽  
pp. 6242-6246 ◽  
Author(s):  
Adam W. Perriman ◽  
Helmut Cölfen ◽  
Roy W. Hughes ◽  
Claire L. Barrie ◽  
Stephen Mann
Keyword(s):  
Liquid Crystals ◽  
Solvent Free ◽  
Free Protein
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