Microstructure and adsorption properties of organic matter in Chinese Cambrian gas shale: Experimental characterization, molecular modeling and molecular simulation

2018 ◽  
Vol 198 ◽  
pp. 14-28 ◽  
Author(s):  
Liang Huang ◽  
Zhengfu Ning ◽  
Qing Wang ◽  
Hongtao Ye ◽  
Zizheng Wang ◽  
...  
Keyword(s):  
Organic Matter ◽  
Molecular Modeling ◽  
Molecular Simulation ◽  
Adsorption Properties ◽  
Experimental Characterization ◽  
Gas Shale

scholarly journals Experimental characterization and molecular modeling of kerogen in Silurian deep gas shale from southern Sichuan Basin, China

2022 ◽  
Vol 8 ◽  
pp. 1497-1507
Author(s):  
Shan Huang ◽  
Xinhua Ma ◽  
Hongzhi Yang ◽  
Jianfa Wu ◽  
Jian Zhang ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Sichuan Basin ◽  
Experimental Characterization ◽  
Gas Shale

scholarly journals Molecular Modeling of Histamine Receptors—Recent Advances in Drug Discovery

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1778
Author(s):  
Pakhuri Mehta ◽  
Przemysław Miszta ◽  
Sławomir Filipek
Keyword(s):  
Central Nervous System ◽  
Nervous System ◽  
Molecular Modeling ◽  
Molecular Targets ◽  
Histamine Receptors ◽  
Experimental Characterization ◽  
Complex Disorders ◽  
Theoretical Investigations ◽  
Recent Developments

The recent developments of fast reliable docking, virtual screening and other algorithms gave rise to discovery of many novel ligands of histamine receptors that could be used for treatment of allergic inflammatory disorders, central nervous system pathologies, pain, cancer and obesity. Furthermore, the pharmacological profiles of ligands clearly indicate that these receptors may be considered as targets not only for selective but also for multi-target drugs that could be used for treatment of complex disorders such as Alzheimer’s disease. Therefore, analysis of protein-ligand recognition in the binding site of histamine receptors and also other molecular targets has become a valuable tool in drug design toolkit. This review covers the period 2014–2020 in the field of theoretical investigations of histamine receptors mostly based on molecular modeling as well as the experimental characterization of novel ligands of these receptors.

Molecular Simulation of Bulk Organic Matter in Type II Shales in the Middle of the Oil Formation Window

2014 ◽  
Vol 28 (12) ◽  
pp. 7457-7466 ◽  
Author(s):  
Julien Collell ◽  
Philippe Ungerer ◽  
Guillaume Galliero ◽  
Marianna Yiannourakou ◽  
François Montel ◽  
...  
Keyword(s):  
Organic Matter ◽  
Molecular Simulation ◽  
Type Ii ◽  
Bulk Organic Matter ◽  
Oil Formation

Characterization and interpretation of organic matter, clay minerals, and gas shale rocks with low-field NMR

2020 ◽  
Vol 195 ◽  
pp. 107926
Author(s):  
Guangzhao Zhou ◽  
Zhaobin Gu ◽  
Zhiming Hu ◽  
Jin Chang ◽  
Xianggang Duan ◽  
...  
Keyword(s):  
Organic Matter ◽  
Clay Minerals ◽  
Gas Shale ◽  
Low Field ◽  
Low Field Nmr

Adsorption properties of CH4 and CO2 in quartz nanopores studied by molecular simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (39) ◽  
pp. 32770-32778 ◽  
Author(s):  
Haoyang Sun ◽  
Wenchao Sun ◽  
Hui Zhao ◽  
Yange Sun ◽  
Dianrui Zhang ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Binary Mixtures ◽  
Adsorption Isotherms ◽  
Competitive Adsorption ◽  
Adsorption Properties ◽  
Density Distributions ◽  
Adsorption Density ◽  
Surface Hydroxylation

Competitive adsorption isotherms and adsorption density distributions of binary mixtures containing CH4 and CO2 in nanopores with 100% and 60% surface hydroxylation at 323 K.

Removal of the environmental pollutant carbamazepine using molecular imprinted adsorbents: Molecular simulation, adsorption properties, and mechanisms

2020 ◽  
Vol 168 ◽  
pp. 115164 ◽  
Author(s):  
Qin He ◽  
Jian-Jun Liang ◽  
Li-Xi Chen ◽  
Shu-Li Chen ◽  
Huai-Li Zheng ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Environmental Pollutant ◽  
Adsorption Properties

scholarly journals Measuring surface charge: Why experimental characterization and molecular modeling should be coupled

2018 ◽  
Vol 37 ◽  
pp. 101-114 ◽  
Author(s):  
Remco Hartkamp ◽  
Anne-Laure Biance ◽  
Li Fu ◽  
Jean-François Dufrêche ◽  
Oriane Bonhomme ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Surface Charge ◽  
Experimental Characterization ◽  
Measuring Surface
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