Exploring <i>Solanum tuberosum</i> Epoxide Hydrolase Internal Architecture by Water Molecules Tracking by Karolina Mitusińska, Tomasz Magdziarz, Maria Bzówka, Agnieszka Stańczak, Artur Góra

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Modeling of water molecules flow through carbon nanotubes with different temperatures, external forces and charges by Jiang, Yige

“…In this project, efforts have been put in investigating how the external factors such as external forces, different temperatures and various dipole or charges influence the flowing activity of water molecules through the CNTs. From the results and analysis obtained, some conclusions can be made that 1) Without any external force, the only driven force that leads to the water molecule movement is the thermo energy; the Van der Waals force between the water molecules and carbons, together with the dipole-dipole interactions of water-water and water-carbon, keeps the one directional alignment of the water structure in the CNTs. 2) Once applied with external forces, the water molecules in the CNTs gained free energy to change their aligning structure, and the net flow also increases. …”
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Charge transfer between water molecules as the possible origin of the observed charging at the surface of pure water by Vácha, R, Marsalek, O, Willard, A, Bonthuis, D, Netz, R, Jungwirth, P

“…Using ab initio calculations, we translate this hydrogen bonding anisotropy to charge transfer between water molecules, which we analyze with respect to both instantaneous and averaged positions of the water surface. …”

Study on diffusion mechanism and failure behavior of epoxy coatings focusing on synergistic effect of temperature and water molecules by Chao Yang, Qing Han, Anquan Wang, Wei Han, Liang Sun, Laishun Yang

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Molecular Dynamics Study on Mechanical Properties of Cellulose with Water Molecules Diffusion Behavior at Different Oxygen Concentrations by Yuanyuan Guo, Wei Wang, Xuewei Jiang

“…The results showed that the diffusion coefficient of water molecules increased steadily as oxygen concentration increased, which affected cell size and density to some extent. …”
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Enhanced impact-resistance of aeronautical quasi-isotropic composite plates through diffused water molecules in epoxy by Furqan Ahmad, Fethi Abbassi, Mazhar Ul-Islam, Frédéric Jacquemin, Jung-Wuk Hong

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Molecular Dynamics Study on the Diffusion Behavior of Water Molecules and the Dielectric Constant of Vegetable/Mineral Oil Blends by Manqing Zhao, Bo Zhang, Jianfei Li, Qiankai Zhang, Huaqiang Li

“…Due to introduction of strong polar functional groups, a decrease in the diffusion behavior of water molecules can be attributed to an increase in the interaction energy and formation of hydrogen bonds between water molecules and the mixed oil system. …”
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Influence of magnetic field on the physicochemical properties of water molecule under growing of cucumber plant in an arid region by M.A. Abu-Saied, Eman A. El Desouky, Mohamed E. Abou Kamer, Mohamed Hafez, Mohamed Rashad

“…This corroborates the decline of calcium carbonate adhesion and surface tension values as increases in hydrogen bonding between protons and water molecules and changes in the distribution of molecules in magnetized water. …”
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Efficient consideration of coordinated water molecules improves computational protein-protein and protein-ligand docking discrimination. by Ryan E Pavlovicz, Hahnbeom Park, Frank DiMaio

“…Highly coordinated water molecules are frequently an integral part of protein-protein and protein-ligand interfaces. …”
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Multi-Body Interactions in Molecular Docking Program Devised with Key Water Molecules in Protein Binding Sites by Wei Xiao, Disha Wang, Zihao Shen, Shiliang Li, Honglin Li

Subjects: “…water molecules…”
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Improved Estimation of Protein-Ligand Binding Free Energy by Using the Ligand-Entropy and Mobility of Water Molecules by Haruki Nakamura, Yoshifumi Fukunishi

“…The molecular dynamics simulation of the apo target protein gave the hydration effect of each residue, under the assumption that the residues, which strongly bind the water molecules, are important in the protein-ligand binding. …”
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Modeling and numerical analysis of the effect of dissociation/recombination of water molecules on the transport of salt ions in diffusion layer by N. O. Chubyr, A. V. Kovalenko, M. Kh. Urtenov, A. I. Sukhinov, V. A. Gudza

“…It takes into account the temperature effects due to dissociation/recombination reactions of water molecules and Joule heating in a solution. The basic laws of the transport of salt ions are established considering the dissociation/recombination reaction of water molecules and temperature effects. …”
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Ab-initio study of pyrrole ring deformation in the indole group of 5-HT interacting with water molecules by Kei Odai, Tohru Sugimoto, Etsuro Ito

“…When we assumed an ionized 5-HT molecule and three surrounding water molecules, the hydrogen bond network for these four molecules formed a ring shape, resulting in deformation of the pyrrole ring in the indole group of 5-HT. …”
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Structures and Properties of the Self-Assembling Diphenylalanine Peptide Nanotubes Containing Water Molecules: Modeling and Data Analysis by Vladimir Bystrov, Jose Coutinho, Pavel Zelenovskiy, Alla Nuraeva, Svitlana Kopyl, Olga Zhulyabina, Vsevolod Tverdislov

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Effect of Dodecyl Trimethyl Ammonium Bromide on the Migration of Water Molecules in the Pores of Lignite: An Experimental and Molecular Simulation Study by Hongxin Qiu, Zherui Chen, Guanghui Wang

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Water Molecules in Channels of Natural Emeralds from Dayakou (China) and Colombia: Spectroscopic, Chemical and Crystal Structural Investigations by Yu-Yu Zheng, Xiao-Yan Yu, Bo Xu, Ting-Ya Zhang, Ming-Ke Wu, Jia-Xin Wan, Hong-Shu Guo, Zheng-Yu Long, Lin-Yan Chen, Li-Jie Qin

“…Our work expanded the existing classification of water molecules in emerald channels and redefined the controversial IR absorption bands.…”
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DFT simulation of S-species interaction with smithsonite (0 0 1) surface: Effect of water molecule adsorption position by Jian Liu, Yong Zeng, Majid Ejtemaei, Anh V. Nguyen, Yu Wang, Shuming Wen

“…Keywords: Smithsonite, Sulfidization, Water molecule, DFT…”
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Adsorption Equilibrium and Mechanism and of Water Molecule on the Surfaces of Molybdenite (MoS2) Based on Kinetic Monte-Carlo Method by Ruilin Wang, Xinyu Wang, Zhijun Zuo, Shijun Ni, Jie Dai, Dewei Wang

“…The adsorption of water molecules on molybdenite is necessary for the wet oxidation/weathering of molybdenite. …”
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Structure, Dynamics, and Stability of Water Molecules during Interfacial Interaction with Clay Minerals: Strong Dependence on Surface Charges by Qinyi Li, Xiong Li, Sen Yang, Peike Gu, Gang Yang

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Molecular Mechanisms of Succinimide Formation from Aspartic Acid Residues Catalyzed by Two Water Molecules in the Aqueous Phase by Tomoki Nakayoshi, Koichi Kato, Shuichi Fukuyoshi, Ohgi Takahashi, Eiji Kurimoto, Akifumi Oda

“…In the present paper, we describe the reaction pathway of Suc residue formation from Asp residues catalyzed by two water molecules using the B3LYP/6-31+G(d,p) level of theory. …”
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