Binding of bivalent metal cations by α-l-guluronate: insights from the DFT-MD simulations

2015 ◽  
Vol 39 (5) ◽  
pp. 3987-3994 ◽  
Author(s):  
Wojciech Plazinski ◽  
Mateusz Drach
Keyword(s):  
Free Energy ◽  
Metal Ion ◽  
Md Simulations ◽  
Ion Binding ◽  
Metal Ion Binding ◽  
Bivalent Metal ◽  
Energy Profiles ◽  
Molecular Aspects ◽  
Insight Into ◽  
Free Energy Profiles

Theoretically calculated free energy profiles give insight into the molecular aspects of metal ion binding by uronate biopolymers.

scholarly journals Free Energy Profiles along Consensus Normal Modes Provide Insight into HIV-1 Protease Flap Opening

2011 ◽  
Vol 7 (8) ◽  
pp. 2348-2352 ◽  
Author(s):  
Paulo R. Batista ◽  
Gaurav Pandey ◽  
Pedro G. Pascutti ◽  
Paulo M. Bisch ◽  
David Perahia ◽  
...  
Keyword(s):  
Free Energy ◽  
Normal Modes ◽  
Energy Profiles ◽  
Insight Into ◽  
Hiv 1 ◽  
Free Energy Profiles

Mechanistic insight into electroreduction of carbon dioxide on FeNx (x = 0–4) embedded graphene

2019 ◽  
Vol 21 (42) ◽  
pp. 23638-23644 ◽  
Author(s):  
Tingting Zhao ◽  
Yu Tian ◽  
Yuelin Wang ◽  
Likai Yan ◽  
Zhongmin Su
Keyword(s):  
Carbon Dioxide ◽  
Free Energy ◽  
Catalytic Performance ◽  
Energy Profiles ◽  
Mechanistic Insight ◽  
Low Overpotential ◽  
Insight Into ◽  
Free Energy Profiles

In this work, the catalytic performance of FeNx–gra (x = 0–4) towards CO2ER was investigated. Based on the computed free energy profiles of CO2ER on FeNx–gra (x = 0–4), FeN3–gra exhibits considerably low overpotential for CH3OH and CH4 generation.

Free energy profiles of amino acid side chain analogs near water-vapor interface obtained via MD simulations

2010 ◽  
Vol 31 (1) ◽  
pp. 204-216 ◽  
Author(s):  
Alexey K. Shaytan ◽  
Victor A. Ivanov ◽  
Konstantin V. Shaitan ◽  
Alexei R. Khokhlov
Keyword(s):  
Free Energy ◽  
Water Vapor ◽  
Amino Acid ◽  
Md Simulations ◽  
Side Chain ◽  
Amino Acid Side Chain ◽  
Vapor Interface ◽  
Energy Profiles ◽  
Free Energy Profiles

scholarly journals Two distinct modes of metal ion binding in the nuclease active site of a viral DNA-packaging terminase: insight into the two-metal-ion catalytic mechanism

2015 ◽  
Vol 43 (22) ◽  
pp. 11003-11016 ◽  
Author(s):  
Haiyan Zhao ◽  
Zihan Lin ◽  
Anna Y. Lynn ◽  
Brittany Varnado ◽  
John A. Beutler ◽  
...  
Keyword(s):  
Active Site ◽  
Metal Ion ◽  
Catalytic Mechanism ◽  
Dna Packaging ◽  
Ion Binding ◽  
Metal Ion Binding ◽  
Viral Dna ◽  
Viral Dna Packaging ◽  
Insight Into

Photophysical Characterisation, Metal Ion Binding and Enantiomeric Recognition of Chiral Ligands Containing Phenazine Fluorophore

2004 ◽  
Vol 69 (4) ◽  
pp. 885-896 ◽  
Author(s):  
Luisa Stella Dolci ◽  
Péter Huszthy ◽  
Erika Samu ◽  
Marco Montalti ◽  
Luca Prodi ◽  
...  
Keyword(s):  
Metal Ion ◽  
Photophysical Properties ◽  
Ion Binding ◽  
Metal Ion Binding ◽  
Ammonium Ions ◽  
Enantiomerically Pure ◽  
Binding Process ◽  
High Affinity ◽  
Enantiomeric Recognition ◽  
Chiral Species

Enantiomerically pure dimethyl- and diisobutyl-substituted phenazino-18-crown-6 ligands bind metal and ammonium ions and also primary aralkylammonium perchlorates in acetonitrile with high affinity, causing pronounced changes in their luminescence properties. In addition, they show enantioselectivity towards chiral primary aralkylammonium perchlorates. The possibility to monitor the binding process by photoluminescence spectroscopy can gain ground for the design of very efficient enantioselective chemosensors for chiral species. The observed changes in the photophysical properties are also an important tool for understanding the interactions present in the adduct.

scholarly journals Particle Diffusivity and Free-Energy Profiles in Hydrogels from Time-Resolved Penetration Data

2021 ◽  
Author(s):  
Amanuel Wolde-Kidan ◽  
Anna Herrmann ◽  
Albert Prause ◽  
Michael Gradzielski ◽  
Rainer Haag ◽  
...  
Keyword(s):  
Free Energy ◽  
Time Resolved ◽  
Energy Profiles ◽  
Penetration Data ◽  
Free Energy Profiles

Free energy profile analysis to identify factors activating the aggregation-induced emission of a cyanostilbene derivative

2021 ◽  
Author(s):  
Norifumi Yamamoto
Keyword(s):  
Free Energy ◽  
Profile Analysis ◽  
Energy Profile ◽  
Contributing Factors ◽  
Free Energy Profile ◽  
Aggregation Induced Emission ◽  
Energy Profiles ◽  
Free Energy Profiles

The contributing factors that cause the aggregation-induced emission (AIE) are determined by identifying characteristic differences in the free energy profiles of the AIE processes of the AIE-active E-form of CN-MBE and the inactive Z-form.

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