How water's properties are encoded in its molecular structure and energies
How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …
Permeability of small molecules through a lipid bilayer: a multiscale simulation study
The transmembrane permeation of eight small (molecular weight< 100) organic molecules
across a phospholipid bilayer is investigated by multiscale molecular dynamics simulation …
across a phospholipid bilayer is investigated by multiscale molecular dynamics simulation …
Permeability of drugs and hormones through a lipid bilayer: insights from dual-resolution molecular dynamics
The unassisted permeation process of β-blocker drugs (alprenolol, atenolol, pindolol) and
steroid hormones (progesterone, testosterone) through a lipid membrane is simulated by a …
steroid hormones (progesterone, testosterone) through a lipid membrane is simulated by a …
Comparative assessment of the ELBA coarse-grained model for water
M Orsi - Molecular Physics, 2014 - Taylor & Francis
The ELBA force field for water consists of a single spherical site embedded with a point
dipole. This coarse-grained model is assessed here through the calculation of fundamental …
dipole. This coarse-grained model is assessed here through the calculation of fundamental …
A quantitative coarse-grain model for lipid bilayers
M Orsi, DY Haubertin, WE Sanderson… - The Journal of Physical …, 2008 - ACS Publications
A simplified particle-based computer model for hydrated phospholipid bilayers has been
developed and applied to quantitatively predict the major physical features of fluid-phase …
developed and applied to quantitatively predict the major physical features of fluid-phase …
Guest-free monolayer clathrate and its coexistence with two-dimensional high-density ice
Three-dimensional (3D) gas clathrates are ice-like but distinguished from bulk ices by
containing polyhedral nano-cages to accommodate small gas molecules. Without space …
containing polyhedral nano-cages to accommodate small gas molecules. Without space …
Coarse-grain modelling of DMPC and DOPC lipid bilayers
Our recently developed coarse-grain model for dimyristoylphosphatidylcholine (DMPC) has
been improved and extended to dioleylphosphatidylcholine (DOPC), a more typical …
been improved and extended to dioleylphosphatidylcholine (DOPC), a more typical …
The phase diagram of water at negative pressures: Virtual ices
The phase diagram of water at negative pressures as obtained from computer simulations
for two models of water, TIP4P/2005 and TIP5P is presented. Several solid structures with …
for two models of water, TIP4P/2005 and TIP5P is presented. Several solid structures with …
Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations
Coarse-grain models are becoming an increasingly important tool in computer simulations
of a wide variety of molecular processes. In many instances it is, however, desirable to …
of a wide variety of molecular processes. In many instances it is, however, desirable to …
Dielectric constant and density dependence of the structure of supercritical carbon dioxide using a new modified empirical potential model: a Monte Carlo simulation …
Y Zhang, J Yang, YX Yu - The Journal of Physical Chemistry B, 2005 - ACS Publications
Two modified versions of the Elementary Physical Model (EPM)[J. Phys. Chem. 1995, 99,
12021] for supercritical carbon dioxide have been proposed in this work and their validities …
12021] for supercritical carbon dioxide have been proposed in this work and their validities …