Efficient molecular density functional theory using generalized spherical harmonics expansions
L Ding, M Levesque, D Borgis, L Belloni - The Journal of Chemical …, 2017 - pubs.aip.org
We show that generalized spherical harmonics are well suited for representing the space
and orientation molecular density in the resolution of the molecular density functional theory …
and orientation molecular density in the resolution of the molecular density functional theory …
Role of solvation in drug design as revealed by the statistical mechanics integral equation theory of liquids
N Yoshida - Journal of Chemical Information and Modeling, 2017 - ACS Publications
Recent developments and applications in theoretical methods focusing on drug design and
particularly on the solvent effect in molecular recognition based on the three-dimensional …
particularly on the solvent effect in molecular recognition based on the three-dimensional …
Relationship between solvation thermodynamics from IST and DFT perspectives
Inhomogeneous solvation theory (IST) and classical density functional theory (DFT) each
provide a framework for relating distribution functions of solutions to their thermodynamic …
provide a framework for relating distribution functions of solutions to their thermodynamic …
Exact molecular direct, cavity, and bridge functions in water system
L Belloni - The Journal of Chemical Physics, 2017 - pubs.aip.org
The exact molecular bridge function of the extended simple point charge model of liquid
water at room temperature is extracted from Monte Carlo (MC) simulation data. The …
water at room temperature is extracted from Monte Carlo (MC) simulation data. The …
Efficient molecular approach to quantifying solvent-mediated interactions
H Wu, Y Li, D Kadirov, S Zhao, X Lu, H Liu - Langmuir, 2017 - ACS Publications
The solvent-mediated interaction, or equivalently the depletion force, play a pivotal role in
the processes, by which two objects in solution such as lock and key particles, antibody and …
the processes, by which two objects in solution such as lock and key particles, antibody and …
Classical density functional theory for molecular systems
J Wu - Variational Methods in Molecular Modeling, 2017 - Springer
Classical density functional theory (DFT) is able to predict the structural and thermodynamic
properties of complex molecular systems with accuracy comparable to that inherited from …
properties of complex molecular systems with accuracy comparable to that inherited from …
Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water
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 …
density profile in fews minutes from the molecular density functional theory beyond the usual …
Molecular Density Functional Theory under homogeneous reference fluid approximation
L Ding - 2017 - theses.hal.science
Solvation properties play an important role in chemical and bio-chemical issues. The
molecular density functional theory (MDFT) is one of the frontier numerical methods to …
molecular density functional theory (MDFT) is one of the frontier numerical methods to …
Solvation in atomic liquids: connection between Gaussian field theory and density functional theory
V Sergiievskyi, M Levesque, B Rotenberg… - arXiv preprint arXiv …, 2017 - arxiv.org
For the problem of molecular solvation, formulated as a liquid submitted to the external
potential field created by a molecular solute of arbitrary shape dissolved in that solvent, we …
potential field created by a molecular solute of arbitrary shape dissolved in that solvent, we …
Solvatation de syst\emes d'int\'er\^ et pharmaceutique: apports de la th\'eorie de la fonctionnelle de la densit\'e mol\'eculaire
C Gageat - arXiv preprint arXiv:1710.01999, 2017 - arxiv.org
Drug development is time and cost-consuming: It takes in average 10 years and 1 billion
euros to move from a therapeutic target to a new drug. To speedup this process and reduce …
euros to move from a therapeutic target to a new drug. To speedup this process and reduce …