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We explored the dynamical behavior of aqueous and non-aqueous solutions through ab initio molecular dynamics
such as diffusion, hydrogen bond fluctuation, vibrational spectral diffusion and vibrational relaxation under normal
and supercritical conditions.[1,2]
Development of economical and efficient electrocatalyst device is essential for clean energy production. The
molecular organization leading to two-dimensional (2D) materials on substrates offers an attractive route for many
applications including electronic, magnetic, and photonic applications. We performed the first-principles simulations
to the investigation of two-dimensional van der Waals (vdW) heterostructures that are of considerable interest for
next-generation nanoelectronics due to their unique interlayer coupling, as well as electrical and optical properties. In
another work, we reported various temperature dependent properties and several other electronic properties in
hexagonal borocarbonitrides (BCN), which display excellent catalytic activity for water splitting.[3]
My research also explores the molecular docking and molecular simulation of endogenous cannabinoids ligands and
illicit drugs in the Cannabinoids (CB) receptors. These CB receptors play vital roles in various physiological events
like pain transmission, immune and neurodegenerative conditions. Till date, there are no available crystal structures
for CB receptors, and therefore we used multiple template comparative homology modeling algorithm to construct
3D models for CB1 and CB2, two well-known subtypes of CB receptors. [4]
References:
1) Vivek K Yadav and Amalendu Chandra. Journal of Chemical Physics, 138 224501(2013); Journal of Physical
Chemistry B, 119, 9858 (2015).
2) Vivek K Yadav. Journal of Molecular Liquids, 269, 896 (2018).
3) Beibei. Xu, Himanshu Chakraborty, Vivek K. Yadav, Zhuolei Zhang, Michael L. Klein, and Shenqiang Ren.
Nature Communication, 8, 312 (2017).
4) Ahmed Galal, Khaled M. Elokely, Vivek K. Yadav, Mohamed Radwan, Waseem Gul, Shabana Khan, Olivia R.
Dale, Afeef S. Husni, Michael L. Klein, Stephen J. Cutler, P. Carvalho, Samir A. Ross, & Mahmoud A. ElSohly,
European Journal of Medicinal Chemistry, 143, 983 (2018).
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