Comprehensive Global Energy Minimum Modeling of the Sarin−Serine Adduct

2005 ◽  
Vol 109 (2) ◽  
pp. 1006-1014 ◽  
Author(s):  
Jing Wang ◽  
Szczepan Roszak ◽  
Jiande Gu ◽  
Jerzy Leszczynski
Keyword(s):  
Energy Minimum ◽  
Global Energy ◽  
Global Energy Minimum

scholarly journals STRUCTURE OF ENERGY LANDSCAPE OF SHORT PEPTIDES

2003 ◽  
Vol 14 (01) ◽  
pp. 113-120 ◽  
Author(s):  
HANDAN ARKIN ◽  
TARIK ÇELİK
Keyword(s):  
Order Parameter ◽  
Energy Landscape ◽  
Three Dimensional ◽  
Short Peptides ◽  
Energy Minimum ◽  
Global Energy ◽  
Global Energy Minimum

We have simulated, as a showcase, the pentapeptide Met-enkephalin (Tyr-Gly-Gly-Phe-Met) to visualize the energy landscape and to investigate the conformational coverage by the multicanonical method. We obtained a three-dimensional topographic picture of the whole energy landscape by plotting the histogram with respect to energy (temperature) and the order parameter, which gives the degree of resemblance of any created conformation with the global energy minimum.

Simulating the effect of a triple bond to achieve the shortest main group metal–metal distance in diberyllium complexes: a computational study

2018 ◽  
Vol 47 (41) ◽  
pp. 14462-14467 ◽  
Author(s):  
Xue-Feng Zhao ◽  
Caixia Yuan ◽  
Si-Dian Li ◽  
Yan-Bo Wu ◽  
Xiaotai Wang
Keyword(s):  
Triple Bond ◽  
Computational Study ◽  
Main Group ◽  
Energy Minimum ◽  
Global Energy ◽  
Group Metal ◽  
Global Energy Minimum ◽  
Main Group Metal ◽  
Metal Metal

[Ne → Be2H3 ← Ne]+ represents the first global energy minimum having a main group metal–metal distance under 1.700 Å.

The teetotum cluster Li2FeB14 and its possible use for constructing boron nanowires

2020 ◽  
Vol 22 (26) ◽  
pp. 15013-15021
Author(s):  
Ehsan Shakerzadeh ◽  
Long Van Duong ◽  
My Phuong Pham-Ho ◽  
Elham Tahmasebi ◽  
Minh Tho Nguyen
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Basis Set ◽  
Energy Minimum ◽  
Functional Theory ◽  
Global Energy ◽  
Global Energy Minimum ◽  
Boron Nanowires

Systematic density functional theory (DFT) calculations using the TPSSh functional and the def2-TZVP basis set were carried out to identify the global energy minimum structure of the Li2FeB14 cluster.

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