Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Majeed S. Shaik"'
Publikováno v:
The Journal of Physical Chemistry B. 115:11389-11398
Imidazole is a small but important molecule occurring as a structure fragment in systems from amino acids, over ionic liquids, to synthetic polymers. Here we focus on the structure and dynamics of imidazole in water at ambient conditions, using both
Publikováno v:
Journal of the American Chemical Society. 133:4991-4997
We report calculations of the Raman and Raman optical activity (ROA) spectra of methyl-β-D-glucose utilizing density functional theory combined with molecular dynamics (MD) simulations to provide an explicit hydration environment. This is the first
Publikováno v:
Molecular Physics. 106:1495-1510
With a view to protein hydration modelling, optimized geometries of pure water clusters, hydrated serine and hydrated tyrosine clusters are compared systematically. Geometries predicted by multipole models according to the theory of Quantum Chemical
Autor:
Xiaofeng Lu, Masaki Horie, Richard F. Collins, Aimin Song, Majeed S. Shaik, Paul L. A. Popelier, Haixia Xu, Ian A. Kinloch, Apurba K. Das, Steven Y. Liem, Michael L. Turner, Ping Xiao, Andrew M. Smith, Rein V. Ulijn, Yi Luo
Publikováno v:
Nanoscale. 2(6)
We demonstrate that nanotubular networks formed by enzyme-triggered self-assembly of Fmoc-L3 (9-fluorenylmethoxycarbonyl-tri-leucine) show significant charge transport. FT-IR, fluorescence spectroscopy and wide angle X-ray scattering (WAXS) data conf
Publikováno v:
Organicbiomolecular chemistry. 5(11)
Relative acidities (Delta pK(a)) of phenols and oxidation potentials (Delta E(ox)) of the phenoxide anions have been calculated for nine para-substituted phenols using density functional theory. Solvent effects were incorporated using the conductor-l
Publikováno v:
The journal of physical chemistry. A. 110(50)
Understanding atomic transferability is important to guide the design of a force field. Atoms in molecules are defined and computed according to the theory of quantum chemical topology (QCT). The electron density associated with such topological atom
The dynamic behavior of a liquid ethanol–water mixture: a perspective from quantum chemical topology
Publikováno v:
Physical Chemistry Chemical Physics. 13:7821
Quantum Chemical Topology (QCT) is used to reveal the dynamics of atom-atom interactions in a liquid. A molecular dynamics simulation was carried out on an ethanol-water liquid mixture at its azeotropic concentration (X(ethanol)=0.899), using high-ra
Publikováno v:
The Journal of Chemical Physics. 132:174504
We build on previous work [S. Y. Liem and P. L. A. Popelier, J. Chem. Theory Comput. 4, 353 (2008)], where for the first time, a high-rank multipolar electrostatic potential was used in molecular dynamics simulations of liquid water at a wide range o
Publikováno v:
Shaik, M S, Liem, S Y, Yuan, Y & Popelier, P L A 2010, ' Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential ', Physical Chemistry Chemical Physics, vol. 12, no. 45, pp. 15040-15055 . https://doi.org/10.1039/c0cp00417k
Rigid body molecular dynamics simulations were carried out on pure liquid imidazole at four different temperatures and at 1 atm. Imidazole, which is important both in life science and materials science, is one of the simplest molecules to possess bot