- Role of Water Molecules and Hydration Properties in Modeling Ligand–Protein Interaction and Drug Design

2015 ◽  
pp. 410-427 ◽  
Keyword(s):  
Drug Design ◽  
Protein Interaction ◽  
Water Molecules ◽  
Hydration Properties

The Role of Water Molecules in Computational Drug Design

2010 ◽  
Vol 10 (1) ◽  
pp. 55-66 ◽  
Author(s):  
Stephanie de Beer ◽  
Nico Vermeulen ◽  
Chris Oostenbrink
Keyword(s):  
Drug Design ◽  
Water Molecules ◽  
Computational Drug Design

scholarly journals Systematic review on role of structure based drug design (SBDD) in the identification of anti-viral leads against SARS-Cov-2

2021 ◽  
Vol 2 ◽  
pp. 100026
Author(s):  
Nilesh Gajanan Bajad ◽  
Swetha Rayala ◽  
Gopichand Gutti ◽  
Anjali Sharma ◽  
Meenakshi Singh ◽  
...  
Keyword(s):  
Systematic Review ◽  
Drug Design ◽  
Structure Based Drug Design

scholarly journals Substrate wettability guided oriented self assembly of Janus particles

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Meneka Banik ◽  
Shaili Sett ◽  
Chirodeep Bakli ◽  
Arup Kumar Raychaudhuri ◽  
Suman Chakraborty ◽  
...  
Keyword(s):  
Self Assembly ◽  
Janus Particles ◽  
Water Molecules ◽  
Functional Coatings ◽  
Hexagonal Close Packed ◽  
Local Densities ◽  
Inhomogeneous Properties ◽  
Metal Polymer ◽  
Specific Orientation

AbstractSelf-assembly of Janus particles with spatial inhomogeneous properties is of fundamental importance in diverse areas of sciences and has been extensively observed as a favorably functionalized fluidic interface or in a dilute solution. Interestingly, the unique and non-trivial role of surface wettability on oriented self-assembly of Janus particles has remained largely unexplored. Here, the exclusive role of substrate wettability in directing the orientation of amphiphilic metal-polymer Bifacial spherical Janus particles, obtained by topo-selective metal deposition on colloidal Polymestyere (PS) particles, is explored by drop casting a dilute dispersion of the Janus colloids. While all particles orient with their polymeric (hydrophobic) and metallic (hydrophilic) sides facing upwards on hydrophilic and hydrophobic substrates respectively, they exhibit random orientation on a neutral substrate. The substrate wettability guided orientation of the Janus particles is captured using molecular dynamic simulation, which highlights that the arrangement of water molecules and their local densities near the substrate guide the specific orientation. Finally, it is shown that by spin coating it becomes possible to create a hexagonal close-packed array of the Janus colloids with specific orientation on differential wettability substrates. The results reported here open up new possibilities of substrate-wettability driven functional coatings of Janus particles, which has hitherto remained unexplored.

A first-principles study of the atomic layer deposition of ZnO on carboxyl functionalized carbon nanotubes: the role of water molecules

2021 ◽  
Vol 23 (5) ◽  
pp. 3467-3478
Author(s):  
J. I. Paez-Ornelas ◽  
H. N. Fernández-Escamilla ◽  
H. A. Borbón-Nuñez ◽  
H. Tiznado ◽  
Noboru Takeuchi ◽  
...  
Keyword(s):  
First Principles ◽  
Ligand Exchange ◽  
Functional Group ◽  
Atomic Layer ◽  
High Reactivity ◽  
Water Molecules ◽  
Exchange Reactions ◽  
Layer Deposition ◽  
The Right

Atomic description of ALD in systems that combine large surface area and high reactivity is key for selecting the right functional group to enhance the ligand-exchange reactions.

scholarly journals The role of the water molecules in novel superconductor, Na0.35CoO2·1.3H2O

2004 ◽  
Vol 412-414 ◽  
pp. 182-186 ◽  
Author(s):  
H. Sakurai ◽  
K. Takada ◽  
F. Izumi ◽  
R.A. Dilanian ◽  
T. Sasaki ◽  
...  
Keyword(s):  
Water Molecules

scholarly journals Regulation of clathrin coat assembly by Eps15 homology domain–mediated interactions during endocytosis

2012 ◽  
Vol 23 (4) ◽  
pp. 687-700 ◽  
Author(s):  
Ryohei Suzuki ◽  
Junko Y. Toshima ◽  
Jiro Toshima
Keyword(s):  
Functional Diversity ◽  
Protein Interaction ◽  
Interaction Domain ◽  
Protein Protein Interaction ◽  
Molecular Events ◽  
Biological Studies ◽  
Eh Domain ◽  
Actin Patch ◽  
Lines Of Evidence

Clathrin-mediated endocytosis involves a coordinated series of molecular events regulated by interactions among a variety of proteins and lipids through specific domains. One such domain is the Eps15 homology (EH) domain, a highly conserved protein–protein interaction domain present in a number of proteins distributed from yeast to mammals. Several lines of evidence suggest that the yeast EH domain–containing proteins Pan1p, End3p, and Ede1p play important roles during endocytosis. Although genetic and cell-biological studies of these proteins suggested a role for the EH domains in clathrin-mediated endocytosis, it was unclear how they regulate clathrin coat assembly. To explore the role of the EH domain in yeast endocytosis, we mutated those of Pan1p, End3p, or Ede1p, respectively, and examined the effects of single, double, or triple mutation on clathrin coat assembly. We found that mutations of the EH domain caused a defect of cargo internalization and a delay of clathrin coat assembly but had no effect on assembly of the actin patch. We also demonstrated functional redundancy among the EH domains of Pan1p, End3p, and Ede1p for endocytosis. Of interest, the dynamics of several endocytic proteins were differentially affected by various EH domain mutations, suggesting functional diversity of each EH domain.

The dielectric β relaxation of polybenzoxazole: The role of water molecules

1977 ◽  
Vol 15 (6) ◽  
pp. 1121-1126 ◽  
Author(s):  
S. De Petris ◽  
V. Frosini ◽  
E. A. Nicol
Keyword(s):  
Water Molecules ◽  
Β Relaxation
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