High directional Monte Carlo procedure coupled with the temperature heating and annealing as a method to obtain the global energy minimum structure of polypeptides and proteins

Biopolymers ◽  
1991 ◽  
Vol 31 (2) ◽  
pp. 177-185 ◽  
Author(s):  
Jae Kwang Shin ◽  
Mu Shik Jhon
Keyword(s):  
Monte Carlo ◽  
Energy Minimum ◽  
Global Energy ◽  
Monte Carlo Procedure ◽  
Global Energy Minimum ◽  
Temperature Heating

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.

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