Nannan Liu^*, Hengchen Qi, Hui Xu, Yanfeng He

FDMP-Fluid Dynamics & Materials Processing, Vol.20, No.8, pp. 1731-1741, 2024, DOI:10.32604/fdmp.2024.048354 - 06 August 2024

Abstract Low salinity water containing sulfate ions can significantly alter the surface wettability of carbonate rocks. Nevertheless, the impact of sulfate concentration on the desorption of oil film on the surface of carbonate rock is still unknown. This study examines the variations in the wettability of the surface of carbonate rocks in solutions containing varying amounts of sodium sulfate and pure water. The problem is addressed in the framework of molecular dynamics simulation (Material Studio software) and experiments. The experiment’s findings demonstrate that sodium sulfate can increase the rate at which oil moisture is turned into More > Graphic Abstract

BIDYUT MALLICK^1,#, ASHISH RANJAN SHARMA^2,#, MANOJIT BHATTACHARYA³, SANG-SOO LEE^1,*, CHIRANJIB CHAKRABORTY^4,*

BIOCELL, Vol.45, No.4, pp. 953-961, 2021, DOI:10.32604/biocell.2021.015530 - 22 April 2021

Abstract PPARγ is a peroxisome proliferator-activated receptor (PPAR) family protein and is a target for type 2 diabetes (T2D). In this paper, we have performed a molecular docking analysis between ligand molecules (CID9816265, CID11608015, CID20251380, CID20251343, CID20556263, CID624491, CID42609928, and CID86287562) and PPARγ to determine the ligand specificity. It also helps to understand the ligand-binding domain (LBD) activity of PPARγ during the binding of the ligand. Further, a molecular dynamics simulation study was performed to determine the ligand biding stability in the PPARγ LBD. Its ligand specificity informed us about the potentiality of selecting a partial… More >

Miaocao Wang¹, Yuhua Huang¹, Jinming Li¹, Ling Xu², Fulong Zhu^1,*

CMC-Computers, Materials & Continua, Vol.68, No.1, pp. 743-759, 2021, DOI:10.32604/cmc.2021.016372 - 22 March 2021

Abstract From an ingot to a wafer then to a die, wafer thinning plays an important role in the semiconductor industry. To reveal the material removal mechanism of semiconductor at nanoscale, molecular dynamics has been widely used to investigate the grinding process. However, most simulation analyses were conducted with a single phase space trajectory, which is stochastic and subjective. In this paper, the stress field in wafer thinning simulations of 4H-SiC was obtained from 50 trajectories with spatial averaging and phase space averaging. The spatial averaging was conducted on a uniform spatial grid for each trajectory.… More >

Jiachen Wei^1,2,*

Molecular & Cellular Biomechanics, Vol.16, Suppl.2, pp. 103-104, 2019, DOI:10.32604/mcb.2019.07721

Abstract Phoretic flow can be generated by different types of gradient (e.g. temperature, concentration, or charge gradient) [1-3]. Within micro-to-nano confined system, the diffusio-phoretic property for proteins differs dramatically from that obtained in bulk condition, due to concentration fluctuation that emerges at microscopic level induced by specific and nonspecific interactions between protein and co-solute [4-5]. The phoretic mobility of protein individuals and complex in solute gradients can be theoretically described by continuum model [1-2] that neglects microscopic heterogeneity and determined experimentally by microfluidics [6], but the underlying mechanism of diffusio-phoretic motion for confined protein still remains… More >

M. Sokabe^1,2,3, Sawada Y¹

The International Conference on Computational & Experimental Engineering and Sciences, Vol.12, No.2, pp. 47-48, 2009, DOI:10.3970/icces.2009.012.047

Abstract Mechanosensing is ubiquitous in our body. Not only specialized mechanoreceptors like inner ear hair cells and visceral baroreceptors, but also ordinary cells can respond to mechanical stimuli, by which cells can regulate their volume, shape and motility properly. The major biophysical issue in this field is to understand the physicochemical mechanisms of mechanotransduction based on the molecular structure of mechanosensors. To date the mechanosesnitive (MS) ion channel is the only identified molecular class of mechanosensors. Among them the bacterial MS channel MscL is the best studied one owing to the resolved 3D structure of its… More >