(Invited) Insight into Aqueous and Non-Aqueous Electrolyte Structure, Transport and Interfacial Properties from Molecular Modeling

Studies on interactions between an anticancer alkaloid, ellipticine, and various carrier proteins in blood serum show tangible results to gain insight into the solubility and transport of the drug under physiological conditions.

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Molecular modeling, dynamics, and an insight into the structural inhibition of cofactor independent phosphoglycerate mutase isoform 1 fromWuchereria bancroftiusing cheminformatics and mutational studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2012.709460 ◽

2013 ◽

Vol 31 (7) ◽

pp. 765-778 ◽

Cited By ~ 7

Author(s):

Om Prakash Sharma ◽

Yellamandayya Vadlamudi ◽

Qinghua Liao ◽

Birgit Strodel ◽

Muthuvel Suresh Kumar

Keyword(s):

Molecular Modeling ◽

Phosphoglycerate Mutase ◽

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New Insight into the Central Benzodiazepine Receptor–Ligand Interactions: Design, Synthesis, Biological Evaluation, and Molecular Modeling of 3-Substituted 6-Phenyl-4H-imidazo[1,5-a][1,4]benzodiazepines and Related Compounds

Journal of Medicinal Chemistry ◽

10.1021/jm2001597 ◽

2011 ◽

Vol 54 (16) ◽

pp. 5694-5711 ◽

Cited By ~ 26

Author(s):

Maurizio Anzini ◽

Salvatore Valenti ◽

Carlo Braile ◽

Andrea Cappelli ◽

Salvatore Vomero ◽

...

Keyword(s):

Molecular Modeling ◽

Benzodiazepine Receptor ◽

Biological Evaluation ◽

Receptor Ligand ◽

Design Synthesis ◽

Ligand Interactions ◽

Central Benzodiazepine Receptor ◽

Related Compounds ◽

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Insight into the binding interaction of kaempferol-7-O-α-L-rhamnopyranoside with human serum albumin by multiple fluorescence spectroscopy and molecular modeling

Experimental and Therapeutic Medicine ◽

10.3892/etm.2017.4427 ◽

2017 ◽

Vol 13 (6) ◽

pp. 3619-3623 ◽

Cited By ~ 2

Author(s):

Wenting Zhang ◽

Chun Chen ◽

Chunping Zhang ◽

Jingyu Duan ◽

Huankai Yao ◽

...

Keyword(s):

Molecular Modeling ◽

Human Serum Albumin ◽

Fluorescence Spectroscopy ◽

Serum Albumin ◽

Human Serum ◽

Binding Interaction ◽

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Insight into ponatinib resistance mechanisms in rhabdomyosarcoma caused by the mutations in FGFR4 tyrosine kinase using molecular modeling strategies

International Journal of Biological Macromolecules ◽

10.1016/j.ijbiomac.2019.05.138 ◽

2019 ◽

Vol 135 ◽

pp. 294-302

Author(s):

Chao Wu ◽

Xiaolu Chen ◽

Daoxing Chen ◽

Qinqin Xia ◽

Zhiguo Liu ◽

...

Keyword(s):

Molecular Modeling ◽

Tyrosine Kinase ◽

Resistance Mechanisms ◽

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Insight into ions adsorption at the C-S-H gel-aqueous electrolyte interface: From atomic-scale mechanism to macroscopic phenomena

Construction and Building Materials ◽

10.1016/j.conbuildmat.2021.126179 ◽

2022 ◽

Vol 321 ◽

pp. 126179

Author(s):

Yu Zhang ◽

Zhiqiang Yang ◽

Jinyang Jiang

Keyword(s):

Aqueous Electrolyte ◽

Atomic Scale ◽

Electrolyte Interface ◽

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Molecular Modeling to Provide Insight into the Substrate Binding and Catalytic Mechanism of Human Biliverdin-IXα Reductase

The Journal of Physical Chemistry B ◽

10.1021/jp301456j ◽

2012 ◽

Vol 116 (32) ◽

pp. 9580-9594 ◽

Cited By ~ 23

Author(s):

Gang Fu ◽

Haining Liu ◽

Robert J. Doerksen

Keyword(s):

Molecular Modeling ◽

Catalytic Mechanism ◽

Substrate Binding ◽

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Insight into the Mechanism of Improved Interfacial Properties between Electrodes and Electrolyte in the Graphite/LiNi0.6Mn0.2Co0.2O2 Cell via Incorporation of 4-Propyl-[1,3,2]dioxathiolane-2,2-dioxide (PDTD)

ACS Applied Materials & Interfaces ◽

10.1021/acsami.8b01165 ◽

2018 ◽

Vol 10 (19) ◽

pp. 16400-16409 ◽

Cited By ~ 23

Author(s):

Yilong Lin ◽

Mengqing Xu ◽

Suping Wu ◽

Yuanyuan Tian ◽

Zhiguang Cao ◽

...

Keyword(s):

Interfacial Properties ◽

Insight Into

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