AB INITIO CALCULATIONS OF THE ELECTRONIC STRUCTURES AND BIOLOGICAL FUNCTIONS OF PROTEIN MOLECULES

2003 ◽  
Author(s):  
HAOPING ZHENG
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Structures ◽  
Biological Functions ◽  
Protein Molecules

AB INITIO CALCULATIONS OF THE ELECTRONIC STRUCTURES AND BIOLOGICAL FUNCTIONS OF PROTEIN MOLECULES

2002 ◽  
Vol 16 (30) ◽  
pp. 1151-1162 ◽  
Author(s):  
HAOPING ZHENG
Keyword(s):  
Ab Initio ◽  
Trypsin Inhibitor ◽  
Electronic Structures ◽  
Biological Function ◽  
Three Dimensional ◽  
Protein Molecule ◽  
Computational Effort ◽  
Biological Functions ◽  
Protein Molecules

The self-consistent cluster-embedding (SCCE) calculation method reduces the computational effort from M3 to about M1 (M is the number of atoms in the system) with precise calculations. Thus the ab initio, all-electron calculation of the electronic structure and biological function of protein molecule has become a reality, which will promote new proteomics considerably. The calculated results of two real protein molecules, the trypsin inhibitor from the seeds of squash Cucurbita maxima (CMTI-I, 436 atoms) and the ascaris trypsin inhibitor (912 atoms, two three-dimensional structures), will be presented in this paper. The reactive sites of the inhibitors are determined and explained. The accuracy of structure determination of the inhibitors are tested theoretically.

Magnetism and electronic structures for B-doped bulk and surface AlN: Ab initio calculations

2015 ◽  
Vol 8 (4) ◽  
pp. 045802 ◽  
Author(s):  
Shuai-Wei Fan ◽  
Wei-Bin Li ◽  
Xiao-Ning Huang ◽  
Zong-Bao Li ◽  
Li-qing Pan
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Structures

Ab initio calculations on the electronic structures and electrochemical properties of LiVO2 and NaVO2

2020 ◽  
Vol 288 ◽  
pp. 121383
Author(s):  
Lei Wu ◽  
Xin-Rui Cao ◽  
Shun-Qing Wu ◽  
Yong Yang ◽  
Zi-Zhong Zhu
Keyword(s):  
Ab Initio Calculations ◽  
Electrochemical Properties ◽  
Ab Initio ◽  
Electronic Structures

Onset of Amorphous Structure in CaCO3: Geometric and Electronic Structures of (CaCO3) n (n = 2–7) Clusters by Ab Initio Calculations

2011 ◽  
Vol 23 (2) ◽  
pp. 203-219 ◽  
Author(s):  
Víctor M. Rosas-García ◽  
Isabel del Carmen Sáenz-Tavera ◽  
David E. Cantú-Morales
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Structures ◽  
Amorphous Structure
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