Ab initio quantum chemical calculation of electron density, electrostatic potential, and electric field of biomolecule based on fragment molecular orbital method

2017 ◽  
Vol 118 (8) ◽  
pp. e25535 ◽  
Author(s):  
Takeshi Ishikawa
Keyword(s):  
Electric Field ◽  
Ab Initio ◽  
Electron Density ◽  
Molecular Orbital ◽  
Electrostatic Potential ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Orbital Method ◽  
Chemical Calculation ◽  
Molecular Orbital Method

Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method

2009 ◽  
Vol 472 (1-3) ◽  
pp. 118-123 ◽  
Author(s):  
Ayumu Tagami ◽  
Nobuhiro Ishibashi ◽  
Dai-ichiro Kato ◽  
Naoki Taguchi ◽  
Yuji Mochizuki ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Emission Spectra ◽  
Chemical Study ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

scholarly journals Molecular Interactions between Estrogen Receptor and Its Ligand Studied by the ab Initio Fragment Molecular Orbital Method

2006 ◽  
Vol 110 (47) ◽  
pp. 24276-24276 ◽  
Author(s):  
Kaori Fukuzawa ◽  
Yuji Mochizuki ◽  
Shigenori Tanaka ◽  
Kazuo Kitaura ◽  
Tatsuya Nakano
Keyword(s):  
Estrogen Receptor ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Interactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

scholarly journals Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes

2020 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Software Package ◽  
Geometry Optimization ◽  
Theoretical Data ◽  
Basis Set ◽  
Chemical Calculation ◽  
Custom Made

<p>This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from <i>ab initio</i> geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.</p>

Catalytic antibody design by ab-initio molecular orbital method

1994 ◽  
pp. 209-212
Author(s):  
Kazuo Teraishi ◽  
Minora Saito ◽  
Ikuo Fujii ◽  
Haraki Nakamura
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Catalytic Antibody ◽  
Molecular Orbital Method ◽  
Antibody Design
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