Zobrazeno 1 - 10
of 166
pro vyhledávání: '"Belloni, Luc"'
We investigate the orientational properties of a homogeneous and inhomogeneous tetrahedral 4-patch fluid (Kern--Frenkel model). Using integral equations, either (i) HNC or (ii) a modified HNC scheme with simulation input, the full orientational depen
Externí odkaz:
http://arxiv.org/abs/2411.06973
Environmental concerns are driving the search for greener yet efficient solvents. Supercritical CO2 (scCO2) is a promising candidate due to its non-toxicity and the potential for reusing CO2 emissions. It also offers a versatile range of properties t
Externí odkaz:
http://arxiv.org/abs/2310.14667
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed phases. A pr
Externí odkaz:
http://arxiv.org/abs/2307.11447
We re-examine the problem of the dielectric response of highly polar liquids such as water in confinement between two walls using a simple two-variable density functional theory involving number and polarisation densities. In the longitudinal polaris
Externí odkaz:
http://arxiv.org/abs/2302.03304
Autor:
Picot, Pierre, Gobeaux, Frédéric, Charpentier, Thibault, Belloni, Luc, Takahara, Atsushi, Wada, Shin-Ichiro, Thill, Antoine
Publikováno v:
In Applied Clay Science 15 September 2024 258
We assess the performance of molecular densityfunctional theory (MDFT) to predict hydration freeenergies of the small drug-like molecules benchmark,FreeSolv. MDFT in the hyper-netted chain approx-imation (HNC) coupled with a pressure correctionpredic
Externí odkaz:
http://arxiv.org/abs/2006.14327
The hydration or binding free energy of a drug-like molecule is a key data for early stage drug discovery. Hundreds of thousands of evaluations are needed, which rules out the exhaustive use of atomistic simulations and free energy methods. Instead,
Externí odkaz:
http://arxiv.org/abs/1806.03118
Publikováno v:
The Journal of Physical Chemistry Letters, March 2018
The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large scale molecular dynamics simulations is quantitatively explained using the Ornstein-Zernike
Externí odkaz:
http://arxiv.org/abs/1803.10566
Publikováno v:
Journal of Chemical Physics; 10/14/2023, Vol. 159 Issue 14, p1-14, 14p
We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual hypernetted-chain approximation. We introduce a bridge functional of
Externí odkaz:
http://arxiv.org/abs/1709.10139