Ab initio quantum mechanical study of the binding energies of human estrogen receptor ? with its ligands: An application of fragment molecular orbital method

2004 ◽  
Vol 26 (1) ◽  
pp. 1-10 ◽  
Author(s):  
Kaori Fukuzawa ◽  
Kazuo Kitaura ◽  
Masami Uebayasi ◽  
Kotoko Nakata ◽  
Tsuguchika Kaminuma ◽  
...  
Keyword(s):  
Estrogen Receptor ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Binding Energies ◽  
Quantum Mechanical ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Mechanical Study ◽  
Human Estrogen Receptor ◽  
Quantum Mechanical Study

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

2006 ◽  
Vol 110 (32) ◽  
pp. 16102-16110 ◽  
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

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

Quantum-Mechanical Study of the Collision Dynamics of O2(3Σg−) + O2(3Σg−) on a New ab Initio Potential Energy Surface†

2009 ◽  
Vol 113 (52) ◽  
pp. 14952-14960 ◽  
Author(s):  
Jesús Pérez-Ríos ◽  
Massimiliano Bartolomei ◽  
José Campos-Martínez ◽  
Marta I. Hernández ◽  
Ramón Hernández-Lamoneda
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Quantum Mechanical ◽  
Collision Dynamics ◽  
Mechanical Study ◽  
Quantum Mechanical Study

scholarly journals Quantum-Mechanical Assessment of the Energetics of Silver Decahedron Nanoparticles

Nanomaterials ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 767 ◽  
Author(s):  
Svatava Polsterová ◽  
Martin Friák ◽  
Monika Všianská ◽  
Mojmír Šob
Keyword(s):  
Ab Initio ◽  
Phenomenological Approach ◽  
Excess Energy ◽  
Quantum Mechanical ◽  
Ab Initio Methods ◽  
Surface Energies ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Total Energies ◽  
Infinite Planar

We present a quantum-mechanical study of silver decahedral nanoclusters and nanoparticles containing from 1 to 181 atoms in their static atomic configurations corresponding to the minimum of the ab initio computed total energies. Our thermodynamic analysis compares T = 0 K excess energies (without any excitations) obtained from a phenomenological approach, which mostly uses bulk-related properties, with excess energies from ab initio calculations of actual nanoclusters/nanoparticles. The phenomenological thermodynamic modeling employs (i) the bulk reference energy, (ii) surface energies obtained for infinite planar (bulk-related) surfaces and (iii) the bulk atomic volume. We show that it can predict the excess energy (per atom) of nanoclusters/nanoparticles containing as few as 7 atoms with the error lower than 3%. The only information related to the nanoclusters/nanoparticles of interest, which enters the phenomenological modeling, is the number of atoms in the nanocluster/nanoparticle, the shape and the crystallographic orientation(s) of facets. The agreement between both approaches is conditioned by computing the bulk-related properties with the same computational parameters as in the case of the nanoclusters/nanoparticles but, importantly, the phenomenological approach is much less computationally demanding. Our work thus indicates that it is possible to substantially reduce computational demands when computing excess energies of nanoclusters and nanoparticles by ab initio methods.

Sign in / Sign up

Export Citation Format

Share Document