Effects of Organic Solvent and Crystal Water on γ-Chymotrypsin in Acetonitrile Media: Observations from Molecular Dynamics Simulation and DFT Calculation

2012 ◽  
Vol 116 (10) ◽  
pp. 3292-3304 ◽  
Author(s):  
Lijuan Zhu ◽  
Wei Yang ◽  
Yan Yan Meng ◽  
Xiuchan Xiao ◽  
Yanzhi Guo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Organic Solvent ◽  
Dft Calculation ◽  
Dynamics Simulation ◽  
Crystal Water

Solvatochromism of a D205 indoline dye at the interface of a small TiO2-anatase nanoparticle in acetonitrile: a combined molecular dynamics simulation and DFT calculation study

2021 ◽  
pp. 1-9
Author(s):  
Daria S. Stepaniuk ◽  
Margaret M. Blazhynska ◽  
Volodymyr Koverga ◽  
Alexander Kyrychenko ◽  
François-Alexandre Miannay ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dft Calculation ◽  
Dynamics Simulation ◽  
Tio2 Anatase

scholarly journals Efficient corrosion inhibition by sugarcane purple rind extract for carbon steel in HCl solution: mechanism analyses by experimental and in silico insights

RSC Advances ◽  
2021 ◽  
Vol 11 (50) ◽  
pp. 31693-31711
Author(s):  
Siguang Meng ◽  
Zining Liu ◽  
Xiaoqi Zhao ◽  
Baomin Fan ◽  
Hao Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Weight Loss ◽  
Molecular Dynamics Simulation ◽  
Carbon Steel ◽  
Corrosion Inhibition ◽  
In Silico ◽  
Dft Calculation ◽  
Dynamics Simulation ◽  
Solution Mechanism ◽  
Hcl Solution

The anticorrosive mechanism of extracted components from sugarcane purple rind for carbon steel in HCl solution is clarified by weight loss, electrochemical and theoretical (novel DFT calculation and molecular dynamics simulation) analyses.

Molecular dynamics simulation of crystal water with X-ray constraints

1994 ◽  
Vol 52 (S21) ◽  
pp. 109-116 ◽  
Author(s):  
J. Raul Grigera ◽  
Tomas S. Grigera ◽  
Eduardo I. Howard ◽  
Alberto Podjarny
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Crystal Water ◽  
X Ray

Luteolin organic solvent interactions. A molecular dynamics simulation analysis

2015 ◽  
Vol 212 ◽  
pp. 503-508 ◽  
Author(s):  
Khadidja Smail ◽  
Noureddine Tchouar ◽  
Mohammed Barj ◽  
Bogdan Marekha ◽  
A. Idrissi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Organic Solvent ◽  
Simulation Analysis ◽  
Dynamics Simulation ◽  
Solvent Interactions

scholarly journals Determination of Effective Functional Monomer and Solvent for R(+)-Cathinone Imprinted Polymer Using Density Functional Theory and Molecular Dynamics Simulation Approaches

2017 ◽  
Vol 17 (3) ◽  
pp. 516
Author(s):  
Andrian Saputra ◽  
Karna Wijaya ◽  
Ria Armunanto ◽  
Lisa Tania ◽  
Iqmal Tahir
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Dft Calculation ◽  
Dynamics Simulation ◽  
Functional Monomer ◽  
Imprinted Polymer ◽  
Functional Theory

Determination of effective functional monomer and solvent for R(+)-cathinone imprinted polymer through modeling has been done using density functional theory (DFT) and molecular dynamics (MD) simulation approaches. The selection criteria of the best monomer and solvent are based on the classical potential energy (ΔEMM) from molecular dynamics simulation and confirmed further by quantum potential energy (ΔEDFT) from DFT calculation. The DFT calculation was performed in B3LYP exchange-correlation functional within the 6-31G(d) basis set of function including Polarizable Continuum Model (PCM) solvation effect. From this research, it is obtained that N,N’-methylene bis acrylamide and chloroform are respectively the best candidates for effective functional monomer and solvent, for the synthesis of R(+)-cathinone imprinted polymer.

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