scholarly journals Global Optimization of Morse Clusters by Potential Energy Transformations

2004 ◽  
Vol 16 (4) ◽  
pp. 371-379 ◽  
Author(s):  
Jonathan P. K. Doye ◽  
Robert H. Leary ◽  
Marco Locatelli ◽  
Fabio Schoen
Keyword(s):  
Global Optimization ◽  
Potential Energy ◽  
Morse Clusters

Combined method forab initiostructure solution from powder diffraction data

1999 ◽  
Vol 32 (5) ◽  
pp. 864-870 ◽  
Author(s):  
H. Putz ◽  
J. C. Schön ◽  
M. Jansen
Keyword(s):  
Global Optimization ◽  
Potential Energy ◽  
Diffraction Pattern ◽  
Intermetallic Compounds ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Combined Method ◽  
The Difference ◽  
Space Method

A new direct-space method forabinitiosolution of crystal structures from powder diffraction diagrams is presented. The approach consists of a combined global optimization (`Pareto optimization') of the difference between the calculated and the measured diffraction pattern and of the potential energy of the system. This concept has been tested successfully on a large variety of ionic and intermetallic compounds.

scholarly journals Recent improvements in prediction of protein structure by global optimization of a potential energy function

2001 ◽  
Vol 98 (5) ◽  
pp. 2329-2333 ◽  
Author(s):  
J. Pillardy ◽  
C. Czaplewski ◽  
A. Liwo ◽  
J. Lee ◽  
D. R. Ripoll ◽  
...  
Keyword(s):  
Global Optimization ◽  
Protein Structure ◽  
Potential Energy ◽  
Energy Function ◽  
Potential Energy Function

scholarly journals Packing helices in proteins by global optimization of a potential energy function

2003 ◽  
Vol 100 (4) ◽  
pp. 1706-1710 ◽  
Author(s):  
M. Nanias ◽  
M. Chinchio ◽  
J. Pillardy ◽  
D. R. Ripoll ◽  
H. A. Scheraga
Keyword(s):  
Global Optimization ◽  
Potential Energy ◽  
Energy Function ◽  
Potential Energy Function
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