Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations

Molecular Docking ◽

Density Functional ◽

Mass Action ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Mass Action Kinetics

A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies

Portugaliae Electrochimica Acta ◽

10.4152/pea.2021390504 ◽

2021 ◽

Vol 39 (5) ◽

pp. 349-379

Author(s):

I Kaabi ◽

T Douadi ◽

D Daoud ◽

S Amamra ◽

S Chafaa

Keyword(s):

Molecular Dynamics ◽

Schiff Base ◽

Density Functional ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Experimental Density ◽

Hcl Medium

Density Functional Theory and Molecular Dynamics Simulation Studies of Bio-based Fatty Hydrazide-Corrosion Inhibitors on Fe (110) in Acidic Media

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.118321 ◽

2021 ◽

pp. 118321

Author(s):

Najihah Mazlan ◽

Khairulazhar Jumbri ◽

Mohd Azlan Kassim ◽

Roswanira Abdul Wahab ◽

Mohd Basyaruddin Abdul Rahman

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Corrosion Inhibitors ◽

Dynamics Simulation ◽

Simulation Studies ◽

Acidic Media ◽

A comparative density functional theory and molecular dynamics simulation studies of the corrosion inhibitory action of two novel N-heterocyclic organic compounds along with a few others over steel surface

Journal of Molecular Liquids ◽

10.1016/j.molliq.2016.01.024 ◽

2016 ◽

Vol 215 ◽

pp. 486-495 ◽

Cited By ~ 46

Author(s):

Sourav Kr. Saha ◽

Abhiram Hens ◽

Naresh Chandra Murmu ◽

Priyabrata Banerjee

Keyword(s):

Molecular Dynamics ◽

Organic Compounds ◽

Density Functional ◽

Inhibitory Action ◽

Steel Surface ◽

Dynamics Simulation ◽

Simulation Studies ◽

Understanding Inhibition of Steel Corrosion by Some Potent Triazole Derivatives of Pyrimidine through Density Functional Theory and Molecular Dynamics Simulation Studies

Journal of the Turkish Chemical Society Section A Chemistry ◽

10.18596/jotcsa.446084 ◽

2019 ◽

pp. 455-466

Author(s):

Abdullahi Bello ◽

Adamu Uzairu ◽

Gideon Adamu Shallangwa

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Steel Corrosion ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Triazole Derivatives ◽

Derivatives Of

Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation

Corrosion Inhibitors ◽

10.5772/intechopen.84126 ◽

2019 ◽

Cited By ~ 1

Author(s):

Ambrish Singh ◽

Kashif R. Ansari ◽

Mumtaz A. Quraishi ◽

Yuanhua Lin

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Corrosion Inhibitors ◽

Dynamics Simulation ◽

Molecular dynamics simulation of formamide in water using density functional theory and classical potentials

The Journal of Chemical Physics ◽

10.1063/1.479299 ◽

1999 ◽

Vol 111 (3) ◽

pp. 1117-1125 ◽

Cited By ~ 32

Author(s):

S. Chalmet ◽

M. F. Ruiz-López

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Dynamics Simulation ◽

Density Functional Theory and Molecular Dynamics Simulation of Poly(dimethylsiloxane) Melts near Silica Surfaces

Macromolecules ◽

10.1021/ma051001k ◽

2005 ◽

Vol 38 (20) ◽

pp. 8562-8573 ◽

Cited By ~ 5

Author(s):

Shyamal K. Nath ◽

Amalie L. Frischknecht ◽

John G. Curro ◽

John D. McCoy

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Silica Surfaces

Efficient Free-Energy Calculation of Proton Transfer by Constrained Density Functional Theory and Geometrically Restrained Molecular Dynamics Simulation

Chemistry Letters ◽

10.1246/cl.210132 ◽

2021 ◽

Author(s):

Tatsuya Joutsuka ◽

Koji Ando

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Proton Transfer ◽

Density Functional ◽

Dynamics Simulation ◽

Free Energy Calculation ◽

Energy Calculation ◽

Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5132879 ◽

2020 ◽

Vol 152 (2) ◽

pp. 024119 ◽

Cited By ~ 1

Author(s):

Noriyuki Minezawa ◽

Takahito Nakajima

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Time Dependent ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Functional Theory ◽

Surface Hopping ◽

Dependent Density

Studies on the Encapsulation of Various Anions in Different Fullerenes Using Density Functional Theory Calculations and Born–Oppenheimer Molecular Dynamics Simulation

The Journal of Physical Chemistry A ◽

10.1021/jp203421v ◽

2011 ◽

Vol 115 (42) ◽

pp. 11723-11733 ◽

Cited By ~ 16

Author(s):

Pawar Ravinder ◽

Venkatesan Subramanian

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Dynamics Simulation ◽