Novel approach to the theory of catalytic activity in terms of molecular orbital mixing

1975 ◽  
Vol 97 (15) ◽  
pp. 4192-4198 ◽  
Author(s):  
Akira Imamura ◽  
Tsuneo Hirano
Keyword(s):  
Catalytic Activity ◽  
Molecular Orbital ◽  
Novel Approach ◽  
Orbital Mixing

scholarly journals Dynamical Cooperativity of Ligand-Residue Interactions Evaluated with the Fragment Molecular Orbital Method

2021 ◽  
Author(s):  
Shigenori Tanaka ◽  
Shusuke Tokutomi ◽  
Ryo Hatada, ◽  
Koji Okuwaki ◽  
Kazuki Akisawa ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Principal Component ◽  
Orbital Method ◽  
Dynamical Structure ◽  
Ligand Complex ◽  
Fragment Molecular Orbital ◽  
Novel Approach ◽  
Structural Fluctuations ◽  
Value Decomposition ◽  
Collective Interactions

By the splendid advance in computation power realized with Fugaku supercomputer, it has become possible to perform ab initio fragment molecular orbital (FMO) calculations for thousands of dynamical structures of a protein-ligand complex in a parallelized way. We have thus carried out the electron-correlated FMO calculations for a complex of the 3C-like (3CL) main protease (Mpro) of the new coronavirus (SARS-CoV-2) and its inhibitor N3 incorporating the structural fluctuations sampled by classical molecular dynamics (MD) simulation in hydrated condition. Along with a statistical evaluation of inter-fragment interaction energies (IFIEs) between the N3 ligand and surrounding amino-acid residues for a thousand of dynamical structure samples, we have applied in this study a novel approach based on the principal component analysis (PCA) and the singular value decomposition (SVD) to the analysis of IFIE data in order to extract the dynamically cooperative interactions between the ligand and residues. We have found that the relative importance of each residue is modified via the structural fluctuations and that the ligand is bound in the pharmacophore in a dynamical manner through collective interactions formed by multiple residues, thus providing a new insight into structure-based drug discovery

scholarly journals Catalytic activity of V2O5 on aniline polymerization and the study of structural properties of poly(aniline)/V2O5 nano composite

e-Polymers ◽  
2010 ◽  
Vol 10 (1) ◽  
Author(s):  
A.Yelil Arasi ◽  
J.Juliet Latha Jeyakumari ◽  
B. Sundaresan ◽  
V. Dhanalakshmi ◽  
R. Anbarasan
Keyword(s):  
Thermal Stability ◽  
Catalytic Activity ◽  
Oxidative Polymerization ◽  
Experimental Conditions ◽  
Nano Composite ◽  
Novel Approach ◽  
Polymerization Method ◽  
Thermal Stability Of ◽  
Poly Aniline ◽  
Aniline Polymerization

AbstractIt is a novel approach to the synthesize Poly(aniline) / V2O5 nano composite by free radical polymerization method under different experimental conditions such as variation in time, temperature and concentration of aniline and initiator. It was indicated that V2O5 itself could catalyze the oxidative polymerization of aniline. This can be attributed to the internal doping effect, which introduced flexibility to the rigid PANI backbone. TGA counseled the thermal stability of PANI. Through FTIR study, the structure of PANI was established. Comparison of polymerized aniline composite with two different initiators was done.

Direct Observation of Molecular Orbital Mixing in a Solvated Organometallic Complex

2013 ◽  
Vol 52 (37) ◽  
pp. 9841-9844 ◽  
Author(s):  
Edlira Suljoti ◽  
Raul Garcia-Diez ◽  
Sergey I. Bokarev ◽  
Kathrin M. Lange ◽  
Roland Schoch ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Direct Observation ◽  
Organometallic Complex ◽  
Orbital Mixing

ChemInform Abstract: (π* + σ*) Molecular Orbital Mixing in β-Chloro Ketones and β-Chloro Olefins.

1986 ◽  
Vol 17 (42) ◽  
Author(s):  
H. MORRISON ◽  
T. V. SINGH ◽  
L. DE CARDENAS ◽  
D. SEVERANCE ◽  
K. JORDAN ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Orbital Mixing
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