Determination of the Potentials of Mean Force for Rotation about Cα−CαVirtual Bonds in Polypeptides from the ab Initio Energy Surfaces of Terminally Blocked Glycine, Alanine, and Proline†

2003 ◽  
Vol 107 (40) ◽  
pp. 8035-8046 ◽  
Author(s):  
Stanisław Ołdziej ◽  
Urszula Kozłowska ◽  
Adam Liwo ◽  
Harold A. Scheraga
Keyword(s):  
Ab Initio ◽  
Potentials Of Mean Force ◽  
Energy Surfaces

Ab initio determination of potential energy surfaces for the first two UV absorption bands of SO2

2013 ◽  
Vol 139 (1) ◽  
pp. 014305 ◽  
Author(s):  
Changjian Xie ◽  
Xixi Hu ◽  
Linsen Zhou ◽  
Daiqian Xie ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Uv Absorption ◽  
Absorption Bands ◽  
Energy Surfaces

New developments in the ab initio determination of transition metal alloys phase diagram

1993 ◽  
Vol 90 ◽  
pp. 249-254 ◽  
Author(s):  
C Wolverton ◽  
M Asta ◽  
S Ouannasser ◽  
H Dreyssé ◽  
D de Fontaine
Keyword(s):  
Phase Diagram ◽  
Transition Metal ◽  
Ab Initio ◽  
Metal Alloys ◽  
New Developments ◽  
Transition Metal Alloys

$\mathit{Ab\!-\!initio}$ Determination of Magnetic Interface Coupling Constants for Magnetic Multilayers

1997 ◽  
Vol 7 (11) ◽  
pp. 1299-1304 ◽  
Author(s):  
P. Weinberger ◽  
C. Sommers ◽  
U. Pustogowa ◽  
L. Szunyogh ◽  
B. Újfalussy
Keyword(s):  
Ab Initio ◽  
Magnetic Multilayers ◽  
Coupling Constants ◽  
Interface Coupling

Ab initio structure determination of cytochrome c6 by combined reciprocal space-real space approach

2003 ◽  
Vol 218 (1) ◽  
Author(s):  
K. Chowdhury ◽  
S. Ghosh ◽  
M. Mukherjee
Keyword(s):  
Cytochrome C ◽  
Ab Initio ◽  
Structure Determination ◽  
Direct Method ◽  
Real Space ◽  
Reciprocal Space ◽  
Cytochrome C6 ◽  
Ab Initio Structure ◽  
Space Approach

AbstractThe direct method program SAYTAN has been applied successfully to redetermine the structure of cytochrome c

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation
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