scholarly journals An Ab-initio tree-based exploration to enhance sampling of low-energy protein conformations

2009 ◽  
Author(s):  
A. Shehu
Keyword(s):  
Ab Initio ◽  
Low Energy ◽  
Protein Conformations

An ab initio treatment of inelastic H + Ne collisions at low energy

1990 ◽  
Vol 17 (4) ◽  
pp. 251-255 ◽  
Author(s):  
J. Grosser ◽  
A. Schnecke ◽  
H. Voigt
Keyword(s):  
Ab Initio ◽  
Low Energy

scholarly journals Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

2015 ◽  
Vol 27 (43) ◽  
pp. 435006 ◽  
Author(s):  
Bin Liu ◽  
Fenglin Yuan ◽  
Ke Jin ◽  
Yanwen Zhang ◽  
William J Weber
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Low Energy ◽  
Ab Initio Molecular Dynamics

scholarly journals New developments in the ab initio treatment of low energy electron collisions with molecules

1990 ◽  
Author(s):  
B. I. Schneider ◽  
T. N. Rescigno ◽  
C. William McCurdy ◽  
Byron H. Lengsfield
Keyword(s):  
Ab Initio ◽  
Low Energy ◽  
Energy Electron ◽  
Electron Collisions ◽  
New Developments ◽  
Low Energy Electron

Ab Initio Studies on Amides: Pyrrolidin-2-one (γ-Butyrolactam)

1985 ◽  
Vol 38 (11) ◽  
pp. 1585 ◽  
Author(s):  
NV Riggs
Keyword(s):  
Ab Initio ◽  
Energy Cost ◽  
Equilibrium Structure ◽  
Ring Structure ◽  
Low Energy ◽  
Basis Set ◽  
Reference Plane ◽  
Envelope Conformation

By optimization with the 3-21G basis set, pyrrolidin-2-one is found clearly to prefer an envelope conformation with the flap bent 27.4° out of the NC(=O)C reference plane. The ring may be bent or twisted through a few degrees at low energy-cost, and undergoes rapid inversion through a planar-ring structure lying only 3.3 kJ mol-1 above the preferred equilibrium structure.

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