Does Amination of Formaldehyde Proceed Through a Zwitterionic Intermediate in Water? Fragment Molecular Orbital Molecular Dynamics Simulations by Using Constraint Dynamics

2010 ◽  
Vol 16 (22) ◽  
pp. 6430-6433 ◽  
Author(s):  
Makoto Sato ◽  
Hiroshi Yamataka ◽  
Yuto Komeiji ◽  
Yuji Mochizuki ◽  
Tatsuya Nakano
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Orbital ◽  
Fragment Molecular Orbital ◽  
Dynamics Simulations ◽  
Zwitterionic Intermediate

Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method

2014 ◽  
Vol 118 (41) ◽  
pp. 9762-9771 ◽  
Author(s):  
Hiroya Nakata ◽  
Michael W. Schmidt ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Radical Center ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital ◽  
Dynamics Simulations

Lanthanide-induced conformational change of methanol dehydrogenase involving coordination change of cofactor pyrroloquinoline quinone

2019 ◽  
Vol 21 (39) ◽  
pp. 21979-21983 ◽  
Author(s):  
Satoru Tsushima
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Conformational Change ◽  
Molecular Orbital ◽  
Pyrroloquinoline Quinone ◽  
Enzymatic Activities ◽  
Methanol Dehydrogenase ◽  
Molecular Orbital Calculations ◽  
Dynamics Simulations ◽  
Coordination Change

Classical molecular dynamics simulations combined with fragment molecular orbital calculations were employed to rationalize the enzymatic activities of MDH carrying different lanthanides.

Applications of Molecular Dynamics Simulations to Sol-Gel Processing

1986 ◽  
Vol 73 ◽  
Author(s):  
S. H. Carofalini ◽  
H. Melman
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulations ◽  
Molecular Orbital ◽  
Sol Gel ◽  
Molecular Orbital Calculations ◽  
Computer Simulation Technique ◽  
Dynamics Simulations ◽  
Gel Processing

ABSTRACTThe molecular dynamics computer simulation technique has been used to study silicic acid and pyrosilicic acid molecules (H4 SiO4 and H6 Si 2 O7, respectively). The structure of the simulated molecules are compared to those found by molecular orbital calculations as well as structures inferred from silicate hydrates. The potentials used to simulate the molecules were also used in simulations of bulk silicates and compared with experimental data. Results indicate good correlation.

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