Determination of molecular force field parameters for nitronyl nitroxide derivatives using quantum chemical calculations

Polyhedron ◽  
2017 ◽  
Vol 136 ◽  
pp. 93-101 ◽  
Author(s):  
Akifumi Oda ◽  
Shuichi Fukuyoshi ◽  
Eiji Kurimoto
Keyword(s):  
Force Field ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Nitronyl Nitroxide ◽  
Molecular Force ◽  
Force Field Parameters ◽  
Molecular Force Field

Determination of AMBER Force Field Parameters for Thioester by Quantum Chemical Calculations

2013 ◽  
Vol 42 (10) ◽  
pp. 1206-1208 ◽  
Author(s):  
Akifumi Oda ◽  
Shuichi Fukuyoshi ◽  
Ryoichi Nakagaki ◽  
Ohgi Takahashi
Keyword(s):  
Force Field ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Amber Force Field ◽  
Force Field Parameters

Validation of molecular force field parameters for peptides including isomerized amino acids

Chirality ◽  
2018 ◽  
Vol 30 (4) ◽  
pp. 332-341 ◽  
Author(s):  
Akifumi Oda ◽  
Tomoki Nakayoshi ◽  
Shuichi Fukuyoshi ◽  
Eiji Kurimoto ◽  
Noriyuki Yamaotsu ◽  
...  
Keyword(s):  
Amino Acids ◽  
Force Field ◽  
Molecular Force ◽  
Force Field Parameters ◽  
Molecular Force Field

Molecular force field evaluation by empirical constraints

1976 ◽  
Vol 73 ◽  
pp. 1051-1057
Author(s):  
Sadao Isotani ◽  
Alain J.-P. Alix
Keyword(s):  
Force Field ◽  
Field Evaluation ◽  
Molecular Force ◽  
Molecular Force Field

Molecular force field and structure of water: Recent microwave results

1974 ◽  
Vol 53 (1) ◽  
pp. 62-76 ◽  
Author(s):  
Robert L. Cook ◽  
Frank C. De Lucia ◽  
Paul Helminger
Keyword(s):  
Force Field ◽  
Structure Of Water ◽  
Molecular Force ◽  
Molecular Force Field

Quantum chemical calculations for the determination of the molecular structure of conjugated compounds

1979 ◽  
Vol 51 ◽  
pp. 99-105 ◽  
Author(s):  
Roland Benedix ◽  
Peter Birner ◽  
Frieder Birnstock ◽  
Horst Hennig ◽  
Hans-Jörg Hofmann
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Conjugated Compounds
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