Determination of Two Structural Forms of Catalytic Bridging Ligand in Zinc−Phosphotriesterase by Molecular Dynamics Simulation and Quantum Chemical Calculation

Quantum Chemical ◽

Dynamics Simulation ◽

Chemical Calculation ◽

Bridging Ligand

Hydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation

Molecular Simulation ◽

10.1080/08927022.2021.1984463 ◽

2021 ◽

pp. 1-12

Author(s):

Jie Zhu ◽

Dejian Shen ◽

Wei Wu ◽

Baosheng Jin ◽

Shengxing Wu

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Inhibition Mechanism ◽

Chemical Calculation ◽

Tricalcium Aluminate

Quantum chemical calculation, molecular dynamics simulation and process design for separation of heptane - butanol using ionic liquids extraction

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.113851 ◽

2020 ◽

Vol 316 ◽

pp. 113851 ◽

Cited By ~ 2

Author(s):

Zhaoyou Zhu ◽

Huiyuan Li ◽

Ying Xu ◽

Wanxiang Zhang ◽

Yuanyuan Shen ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Process Design ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Chemical Calculation

Mechanism analysis of extractive distillation for separation of acetic acid and water based on quantum chemical calculation and molecular dynamics simulation

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.115866 ◽

2021 ◽

Vol 332 ◽

pp. 115866

Author(s):

Yuanyuan Shen ◽

Zhengrun Chen ◽

Huaqing Qi ◽

Zhaoyuan Ma ◽

Yasen Dai ◽

...

Keyword(s):

Molecular Dynamics ◽

Acetic Acid ◽

Quantum Chemical ◽

Extractive Distillation ◽

Dynamics Simulation ◽

Chemical Calculation ◽

Mechanism Analysis ◽

Water Based

Mobility of the Active Site Bound Paraoxon and Sarin in Zinc-Phosphotriesterase by Molecular Dynamics Simulation and Quantum Chemical Calculation

Journal of the American Chemical Society ◽

10.1021/ja000439r ◽

2001 ◽

Vol 123 (5) ◽

pp. 817-826 ◽

Cited By ~ 34

Author(s):

Jaroslav Koča ◽

Chang-Guo Zhan ◽

Robert C. Rittenhouse ◽

Rick L. Ornstein

Keyword(s):

Molecular Dynamics ◽

Active Site ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Chemical Calculation

Fluorine induced conformational switching and modulation in photophysical properties of 7-fluorotryptophan: Spectroscopic, quantum chemical calculation and molecular dynamics simulation studies

Journal of Photochemistry and Photobiology ◽

10.1016/j.jpap.2020.100011 ◽

2020 ◽

Vol 3-4 ◽

pp. 100011

Author(s):

Tonima Nandy ◽

Saptarsi Mondal ◽

Prashant Chandra Singh

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Photophysical Properties ◽

Dynamics Simulation ◽

Chemical Calculation ◽

Simulation Studies ◽

Conformational Switching

Chiral recognition of Propranolol enantiomers by β-Cyclodextrin: Quantum chemical calculation and molecular dynamics simulation studies

Chemical Physics ◽

10.1016/j.chemphys.2014.10.008 ◽

2014 ◽

Vol 445 ◽

pp. 5-13 ◽

Cited By ~ 14

Author(s):

Mohammad Hadi Ghatee ◽

Tahereh Sedghamiz

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Chiral Recognition ◽

Dynamics Simulation ◽

Chemical Calculation ◽

Simulation Studies

Weight Loss, Electrochemical, Quantum Chemical Calculation, and Molecular Dynamics Simulation Studies on 2-(Benzylthio)-1,4,5-triphenyl-1H-imidazole as an Inhibitor for Carbon Steel Corrosion in Hydrochloric Acid

Industrial & Engineering Chemistry Research ◽

10.1021/ie401034h ◽

2013 ◽

Vol 52 (40) ◽

pp. 14315-14327 ◽

Cited By ~ 55

Author(s):

Dris Ben Hmamou ◽

Rachid Salghi ◽

Abdelkader Zarrouk ◽

Mohamed Reda Aouad ◽

Omar Benali ◽

...

Keyword(s):

Molecular Dynamics ◽

Weight Loss ◽

Carbon Steel ◽

Hydrochloric Acid ◽

Quantum Chemical ◽

Steel Corrosion ◽

Dynamics Simulation ◽

Chemical Calculation ◽

Simulation Studies

Nonequilibrium Molecular Dynamics Simulation

Exploration of bulk and interface behavior of gas molecules and 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid using equilibrium and nonequilibrium molecular dynamics simulation and quantum chemical calculation

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07714a ◽

2018 ◽

Vol 20 (15) ◽

pp. 10121-10131 ◽

Cited By ~ 1

Author(s):

Quan Yang ◽

Luke E. K. Achenie

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Quantum Chemical ◽

Md Simulation ◽

Dynamics Simulation ◽

Nonequilibrium Molecular Dynamics ◽

Chemical Calculation ◽

Interface Behavior ◽

Gas Molecules ◽

In-depth exploration of bulk and interface behavior of penetrants and ILs via MD simulation and QC calculation.

Tribo-Chemical Reaction of Molybdenum Dithiocarbamate on Diamond-like Carbon Films: Quantum Chemical Molecular Dynamics Simulation

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2014-0034 ◽

2014 ◽

Vol 13 (3) ◽

pp. 177-178

Author(s):

Hiroki MURABAYASHI ◽

Takeshi TSURUDA ◽

Yang WANG ◽

Yoshihiko KOBAYASHI ◽

Shandan BAI ◽

...

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical Molecular Dynamics

Chemical Reaction ◽

Quantum Chemical ◽

Carbon Films ◽

Dynamics Simulation ◽

Diamond Like Carbon ◽

Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp105590h ◽

2010 ◽

Vol 114 (47) ◽

pp. 15590-15597 ◽

Cited By ~ 52

Author(s):

Cesar Beuchat ◽

Daniel Hagberg ◽

Riccardo Spezia ◽

Laura Gagliardi

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Classical Molecular Dynamics ◽

Lanthanide Chloride ◽

Chloride Salts