Hydration effects on Leu's polyproline II population in AcLXPNH2

2018 ◽  
Vol 54 (45) ◽  
pp. 5764-5767 ◽  
Author(s):  
Yan Zhang ◽  
Yanjun Zhou ◽  
Liu He ◽  
Yu Fu ◽  
Wenwen Zhang ◽  
...  
Keyword(s):  
Polyproline Ii ◽  
Blocking Effects ◽  
Neighboring Residue

Hydration effects are revealed by a correlation between neighboring-residue and blocking effects.

536 Different beta-blocking effects of metoprolol, bisoprolol and carvedilol

2007 ◽  
Vol 6 (1) ◽  
pp. 122-122
Author(s):  
G STOSCHITZKY ◽  
R MAIER ◽  
P LERCHER ◽  
H BRUSSEE ◽  
R ZWEIKER ◽  
...  
Keyword(s):  
Blocking Effects ◽  
Beta Blocking

Blocking Effects on Interval Timing in Pigeons

2008 ◽  
Author(s):  
Neil McMillan ◽  
William A. Roberts
Keyword(s):  
Interval Timing ◽  
Blocking Effects

A New Interpretation of the Structure and Solvent Dependence of the Far UV Circular Dichroism Spectrum of Short Oligopeptides

2019 ◽  
Author(s):  
Anshuman Kumar ◽  
Reinhard Schweitzer-Stenner ◽  
Bryan Wong
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Cd Spectra ◽  
Functional Theory ◽  
Polyproline Ii ◽  
Solvent Dependence ◽  
Explicit Consideration ◽  
New Interpretation ◽  
Implicit And Explicit ◽  
Explicit Water

In this work, we carry out new time-dependent density functional theory calculations on the cationic tripeptide GAG in implicit and explicit water to determine the transitions that give rise to the observed CD signals of polyproline II and β-strand conformations. Our results reveal a plethora of electronic transitions that are governed by configurational interactions between multiple molecular orbital transitions of comparable energy. We also show that reproducing the CD spectra of polyproline II and β-strand conformations requires the explicit consideration of water molecules. The structure dependence of delocalized occupied orbitals contributes to the experimentally-observed invalidation of Flory’s isolated pair hypothesis.

A New Interpretation of the Structure and Solvent Dependence of the Far UV Circular Dichroism Spectrum of Short Oligopeptides

2019 ◽  
Author(s):  
Anshuman Kumar ◽  
Reinhard Schweitzer-Stenner ◽  
Bryan Wong
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Cd Spectra ◽  
Functional Theory ◽  
Polyproline Ii ◽  
Solvent Dependence ◽  
Explicit Consideration ◽  
New Interpretation ◽  
Implicit And Explicit ◽  
Explicit Water

In this work, we carry out new time-dependent density functional theory calculations on the cationic tripeptide GAG in implicit and explicit water to determine the transitions that give rise to the observed CD signals of polyproline II and β-strand conformations. Our results reveal a plethora of electronic transitions that are governed by configurational interactions between multiple molecular orbital transitions of comparable energy. We also show that reproducing the CD spectra of polyproline II and β-strand conformations requires the explicit consideration of water molecules. The structure dependence of delocalized occupied orbitals contributes to the experimentally-observed invalidation of Flory’s isolated pair hypothesis.

scholarly journals Quantitative Evaluations of Hydrogen Diffusivity in V-X (X = Cr, Al, Pd) Alloy Membranes Based on Hydrogen Chemical Potential

Membranes ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 67
Author(s):  
Asuka Suzuki ◽  
Hiroshi Yukawa
Keyword(s):  
Nearest Neighbor ◽  
Chemical Potential ◽  
Hydrogen Permeability ◽  
First Principle ◽  
Hydrogen Diffusivity ◽  
Hydrogen Atoms ◽  
First Principle Calculations ◽  
Blocking Effects ◽  
Pd Alloy ◽  
Quantitative Evaluations

Vanadium (V) has higher hydrogen permeability than Pd-based alloy membranes but exhibits poor resistance to hydrogen-induced embrittlement. The alloy elements are added to reduce hydrogen solubility and prevent hydrogen-induced embrittlement. To enhance hydrogen permeability, the alloy elements which improve hydrogen diffusivity in V are more suitable. In the present study, hydrogen diffusivity in V-Cr, V-Al, and V-Pd alloy membranes was investigated in view of the hydrogen chemical potential and compared with the previously reported results of V-Fe alloy membranes. The additions of Cr and Fe to V improved the mobility of hydrogen atoms. In contrast, those of Al and Pd decreased hydrogen diffusivity. The first principle calculations revealed that the hydrogen atoms cannot occupy the first-nearest neighbor T sites (T1 sites) of Al and Pd in the V crystal lattice. These blocking effects will be a dominant contributor to decreasing hydrogen diffusivity by the additions of Al and Pd. For V-based alloy membranes, Fe and Cr are more suitable alloy elements compared with Al and Pd in view of hydrogen diffusivity.

scholarly journals Assessing backbone solvation effects in the conformational propensities of amino acid residues in unfolded peptides

2015 ◽  
Vol 17 (38) ◽  
pp. 24917-24924 ◽  
Author(s):  
Niranjan V. Ilawe ◽  
Alexandra E. Raeber ◽  
Reinhard Schweitzer-Stenner ◽  
Siobhan E. Toal ◽  
Bryan M. Wong
Keyword(s):  
Amino Acid ◽  
Amino Acid Residues ◽  
Solvation Effects ◽  
Self Energy ◽  
Polyproline Ii ◽  
Water Water Water

Large energetic contributions to the stabilization of polyproline II result from peptide–water, water–water interactions, and changes of the solvent self-energy.

Neuromuscular blocking effects of certain antibacterial agents in pigs and lambs

1978 ◽  
Vol 1 (2) ◽  
pp. 171-175 ◽  
Author(s):  
BABU P. MATHEW ◽  
RICHARD H. TESKE ◽  
JEAN A. ROBINSON ◽  
H. RICHARD ADAMS
Keyword(s):  
Antibacterial Agents ◽  
Neuromuscular Blocking ◽  
Blocking Effects
Sign in / Sign up

Export Citation Format

Share Document