Study of Ligand–Protein Interactions by Means of Density Functional Theory and First-Principles Molecular Dynamics

2005 ◽  
pp. 517-554
Author(s):  
Carme Rovira
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Protein Interactions ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Molecular Dynamics

Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform

2017 ◽  
Vol 19 (15) ◽  
pp. 9912-9922 ◽  
Author(s):  
Sohag Biswas ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Spectral Analysis ◽  
First Principles ◽  
Density Functional ◽  
Time Dependent ◽  
Amine Group ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Fluctuation Dynamics

The fluctuation dynamics of amine stretching frequencies, hydrogen bonds, dangling N–D bonds, and the orientation profile of the amine group of methylamine (MA) were investigated under ambient conditions by means of dispersion-corrected density functional theory-based first principles molecular dynamics (FPMD) simulations.

C2N: an excellent two-dimensional monolayer membrane for He separation

2015 ◽  
Vol 3 (42) ◽  
pp. 21351-21356 ◽  
Author(s):  
Lei Zhu ◽  
Qingzhong Xue ◽  
Xiaofang Li ◽  
Tiantian Wu ◽  
Yakang Jin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Md Simulations ◽  
Separation Performance ◽  
Two Dimensional ◽  
Functional Theory

Using the first-principles density functional theory (DFT) and molecular dynamics (MD) simulations, we investigate the He separation performance of a porous C2N monolayer synthesized recently.

scholarly journals Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

2018 ◽  
Vol 6 (23) ◽  
pp. 11022-11036 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Xiaoying Zhuang ◽  
Timon Rabczuk
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Functional Theory ◽  
Ion Storage ◽  
Ca Ions ◽  
Dynamics Simulations

We conducted density functional theory and classical molecular dynamics simulations to study the mechanical, thermal conductivity and stability, electronic and optical properties of single-layer boron–graphdiyne, a novel synthesized 2D material. Our first-principles results reveal the outstanding prospect of boron–graphdiyne as an anode material with ultrahigh charge capacities for Li, Na and Ca ions storage.

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