1 citations · 3 across the 4 of their papers we have counts for
4 papers
Lipid thermodynamics : melting is molecular
Sailaja Krishnamurty, Milen Stefanov, Tzonka Mineva +5
This computational experiment demonstrates that chain melting in lipids is a molecular process. BOMD is certainly the best method to reproduce such dynamics properties, since the e…
DFT-based Conformational Analysis of a Phospholipid Molecule (DMPC)
S. Krishnamurty, M. Stefanov, T. Mineva +5
The conformational space of the dimyristoyl phosphatidylcholine (DMPC) molecule has been studied using Density Functional Theory (DFT), augmented with a damped empirical dispersion…
Structural, electronic and bonding properties of zeolite Sn-Beta: A periodic density functional theory study
Sharan Shetty, Sourav Pal, Dilip G. Kanhere +1
The structural, electronic and the bonding properties of the Sn-BEA are investigated by using the periodic density functional theory. Each of the 9 different T-sites in the BEA wer…
A quantitative and a qualitative study of the resonance assisted double proton transfer in formic acid dimer
Sharan Shetty, Sourav Pal, Dilip G. Kanhere +1
We have performed ab initio molecular dynamics simulations to study the nature of the synchronous double proton transfer in formic acid dimer. In order to understand the evolution…