Multimodal Inclusion Complexes Between Barbiturates and 2‐Hydroxypropyl‐β‐Cyclodextrin in Aqueous Solution: Isothermal Titration Microcalorimetry, 13C NMR Spectrometry, and Molecular Dynamics Simulation

2001 ◽  
Vol 90 (8) ◽  
pp. 1186-1197 ◽  
Author(s):  
Hatsumi Aki ◽  
Tokihiro Niiya ◽  
Yukiko Iwase ◽  
Magobei Yamamoto
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Inclusion Complexes ◽  
13C Nmr ◽  
Dynamics Simulation ◽  
Isothermal Titration Microcalorimetry ◽  
Titration Microcalorimetry ◽  
Nmr Spectrometry

Molecular Dynamics Simulation of Parvalbumin in Aqueous Solution

1987 ◽  
pp. 75-81
Author(s):  
Peter Ahlström ◽  
Olle Teleman ◽  
Bo Jönsson ◽  
Sture Forsén
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

Molecular dynamics simulation of homogeneous nucleation of supersaturated potassium chloride (KCl) in aqueous solutions

CrystEngComm ◽  
2019 ◽  
Vol 21 (48) ◽  
pp. 7507-7518 ◽  
Author(s):  
Soroush Ahmadi ◽  
Yuanyi Wu ◽  
Sohrab Rohani
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Potassium Chloride ◽  
Homogeneous Nucleation ◽  
Md Simulation ◽  
Crystal Nucleation ◽  
Dynamics Simulation

Molecular dynamics (MD) simulation is used to investigate the mechanism of crystal nucleation of potassium chloride (KCl) in a supersaturated aqueous solution at 293 K and 1 atm.

Molecular dynamics simulation in aqueous solution of N -methylazetidinone as a model of β -lactam antibiotics

1999 ◽  
Vol 101 (5) ◽  
pp. 336-342 ◽  
Author(s):  
Jesús Pitarch ◽  
Juan-Luis Pascual-Ahuir ◽  
Estanislao Silla ◽  
Iñaki Tuñón ◽  
Manuel F. Ruiz-López ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation
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