ChemInform Abstract: Conformational Analysis of a Condensed Macrocyclic β-Lactam (I) by NMR and Molecular Dynamics Calculations.

ChemInform ◽  
2010 ◽  
Vol 26 (11) ◽  
pp. no-no
Author(s):  
G. M. KESERUE ◽  
H. VASARHELYI ◽  
G. MAKARA
Keyword(s):  
Molecular Dynamics ◽  
Conformational Analysis ◽  
Molecular Dynamics Calculations

scholarly journals Tyrosinase inhibition: Conformational analysis based studies on molecular dynamics calculations of bipiperidine based inhibitors

2005 ◽  
Vol 20 (4) ◽  
pp. 401-407 ◽  
Author(s):  
Khalid M. Khan ◽  
Zafar S. Saify ◽  
Mahmud T. H. Khan ◽  
Naeem Butt ◽  
Ghulam M. Maharvi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Conformational Analysis ◽  
Tyrosinase Inhibition ◽  
Molecular Dynamics Calculations

MOLECULAR DYNAMICS CALCULATIONS OF NEAR-CRITICAL LIQUID OXYGEN DROPLET SURFACE TENSION

2005 ◽  
Vol 15 (4) ◽  
pp. 413-422 ◽  
Author(s):  
Michael M. Micci ◽  
S. J. Lee ◽  
B. Vieille ◽  
C. Chauveau ◽  
Iskendar Gokalp
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Droplet Surface ◽  
Liquid Oxygen ◽  
Molecular Dynamics Calculations

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

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