molecular modeling study Recently Published Documents

Removal of Cu2+, Cd2+, and Pb2+ from aqueous solution by fabricated MIL-100(Fe) and MIL-101(Cr): Experimental and molecular modeling study

Journal of Environmental Chemical Engineering ◽

10.1016/j.jece.2021.106663 ◽

2021 ◽

pp. 106663

Author(s):

Lesley Joseph ◽

Moutoshi Saha ◽

Sewoon Kim ◽

Byung-Moon Jun ◽

Jiyong Heo ◽

...

Keyword(s):

Aqueous Solution ◽

Molecular Modeling ◽

Silica-kaolinite interface for shale gas application: A molecular modeling study

10.1021/scimeetings.1c01140 ◽

2021 ◽

Author(s):

Abdulmujeeb Onawole ◽

Mustafa Nasser ◽

Ibnelwaleed Hussein ◽

Mohammed Al-Marri ◽

Ahmad Sakhaee-Pour ◽

...

Keyword(s):

Molecular Modeling ◽

Shale Gas ◽

Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and 1HNMR of thymoquinone/hydroxypropyl-β-cyclodextrin inclusion complex from QM calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131565 ◽

2021 ◽

pp. 131565

Author(s):

Kadri Rayenne ◽

Djellala Imane ◽

Bouhadiba Abdelaziz ◽

Nouar Leila ◽

Madi Fatiha ◽

...

Keyword(s):

Molecular Modeling ◽

Inclusion Complex ◽

Cyclodextrin Inclusion ◽

Cyclodextrin Inclusion Complex ◽

Multicomponent Pharmaceutical Adducts of Azoxystrobin: Physicochemical Properties, Thermodynamic, and Molecular Modeling Study

Crystal Research and Technology ◽

10.1002/crat.202100057 ◽

2021 ◽

pp. 2100057

Author(s):

Zhi‐Ping Shi ◽

Guo‐Bin Ren ◽

Ming‐Hui Qi ◽

Zhong Li ◽

Xiao‐Yong Xu

Keyword(s):

Molecular Modeling ◽

Physicochemical Properties ◽

Molecular Modeling Study to the Relation between Structure of LPEI, Including Water-Induced Phase Transitions and CO2 Capturing Reactions

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.1c00846 ◽

2021 ◽

Author(s):

W. Buijs

Keyword(s):

Phase Transitions ◽

Molecular Modeling ◽

Co2 Capturing ◽

Design, microwave assisted synthesis, and molecular modeling study of some new 1,3,4-thiadiazole derivatives as potent anticancer agents and potential VEGFR-2 inhibitors

Bioorganic Chemistry ◽

10.1016/j.bioorg.2021.104923 ◽

2021 ◽

Vol 112 ◽

pp. 104923

Author(s):

Saad R. Atta-Allah ◽

Asmaa M. AboulMagd ◽

Paula S. Farag

Keyword(s):

Molecular Modeling ◽

Anticancer Agents ◽

Microwave Assisted Synthesis ◽

Microwave Assisted ◽

Thiadiazole Derivatives ◽

Experimental and molecular modeling study on the binary mixtures of [EMIM][BF4] and [EMIM][TFSI] ionic liquids

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116049 ◽

2021 ◽

Vol 334 ◽

pp. 116049

Author(s):

José L. Trenzado ◽

Ylenia Rodríguez ◽

Alberto Gutiérrez ◽

Alberto Cincotti ◽

Santiago Aparicio

Keyword(s):

Ionic Liquids ◽

Molecular Modeling ◽

Binary Mixtures ◽

Mechanistic Insights into the Allosteric Inhibition of Androgen Receptors by Binding Function 3 Antagonists from an Integrated Molecular Modeling Study

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00124 ◽

2021 ◽

Author(s):

Xiaotian Kong ◽

Enming Xing ◽

Tony Zhuang ◽

Pui-Kai Li ◽

Xiaolin Cheng

Keyword(s):

Molecular Modeling ◽

Androgen Receptors ◽

Allosteric Inhibition ◽

Binding Function ◽

Acute phase α1-acid glycoprotein as a siderophore-capturing component of the human plasma: A molecular modeling study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2021.107861 ◽

2021 ◽

Vol 105 ◽

pp. 107861

Author(s):

Sergey A. Samsonov ◽

Ferenc Zsila ◽

Martyna Maszota-Zieleniak

Keyword(s):

Molecular Modeling ◽

Human Plasma ◽

Acute Phase ◽

Acid Glycoprotein ◽