Department of Mechanical engineering
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Item Atomistic analysis of the effect of cholesterol on cancerous membrane protein system: unfolding and associated resistance stresses under strain(Taylor & Francis, 2023-05) Rao, Venkatesh K.P.; Belgamwar, Sachin U.The low-cholesterol cancerous environment can affect the biophysical behaviour of transmembrane proteins. It is difficult to experiment and measure the dynamics of membrane protein systems when cholesterol concentration is decreasing. In this work, atomistic approach is adopted to investigate the transmembrane protein behaviour during lipid-bilayer separation under strain at different cholesterol concentrations. Finding shows that the decreasing cholesterol across membrane protein system leads to an increase in area-per-lipid and average tilt angle by 6.4% and 62.6%, respectively with decreased order parameter. This observation indicates that the decreased cholesterol concentration in a cancerous environment hinders the bonding and compactness of membrane protein system. Stretching and unfolding of protein were observed during bilayer separation and the resistance stresses decreased by 68.01% for decreasing cholesterol. The cholesterol molecules observed to be bonded with proteins. The investigation revealed that the cholesterol is an important constituent of membrane that impedes the diffusion and resist the detachment of protein at high concentration. Thereby, the transmembrane proteins can retain end terminals positions across the membrane and resist functional failure. This study showed that decreased cholesterol concentration causes significant changes in the biophysical behaviour of the membrane protein system that could trigger the mechanosensitivity of transmembrane proteins under mechanical perturbation.Item Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications(Taylor & Francis, 2022-03) Belgamwar, Sachin U.; Rao, Venkatesh K.P.Vibrating nanochannels are gaining interest in the fields of bio nano electromechanical systems (bio-NEMS) owing to their acoustic streaming ability (as a tail of nano-swimmers) and drug transportation mechanism. However, it is challenging to articulate such a mechanism experimentally. In this paper, molecular dynamic simulations are carried out to study the effect of the wall vibrations on the forced transportation of a water nanodroplet through a vibrating nanochannel. Here, the motion of water molecules was governed by modified Lennard–Jones (LJ) potential with an initial hydrophobic solid–liquid interface between the walls of nanochannel and water molecules. The density distribution of water molecules was spread towards the nanochannel walls for high vibration (2 (Å) amplitude and 60 GHz frequencies). The average resistance force increased 95.2% for high configuration wall vibrations, showing an increase of 13.96 pN, compared to 7.15 pN for low configuration wall vibrations (0.5 (Å) amplitude and 15 GHz frequency). This work may have significant implications for the application in the fields such as targeted drug delivery, enhanced oil recovery, nanofluidics and inkjet printing.