相关论文: Electrostatic and induction effects in the solubil…
Common force fields overestimate the hydration free energies of hydrophobic solutes, leading to an exaggerated hydrophobic effect. We compute the hydration free energies of linear alkanes from methane to eicosane (C${20}$H${42}$) using free…
We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment of nuclear quantum effects (NQE). The inclusion of CF…
We introduce a new parametrization of the AMOEBA polarizable force field for water denoted Q-AMOEBA, for use in simulations that explicitly account for nuclear quantum effects (NQEs). This study is made possible thanks to the recently…
The mean electromotive force and alpha effect are computed for a forced turbulent flow using a simple nonlinear dynamical model. The results are used to check the applicability of two basic analytic ansatze of mean-field…
In this work, we have estimated self diffusion coefficients along with the binary diffusion coefficients of mixtures of alkane (methane, ethane, propane and n-butane) in SPC/E water(H$_2$O). Molecular dynamics study of a binary mixture of…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
We evaluate the effectiveness of different classical potentials to predict the thermodynamics of a number of organic solid form polymorphs relative to experimentally reported values using the quasi-harmonic approximation. Using the…
Using molecular simulation, we assess the impact of an electric field on the properties of water, modeled with the SPC/E potential, over a wide range of states and conditions. Electric fields of the order of $0.1V/$\AA and beyond are found…
In molecular simulations, machine-learning force fields can achieve ab initio accuracy at a lower cost but remain limited in the explicit modeling of electrons. In this work, we develop an electron-aware machine-learning force field, in…
A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented. The calculations are performed on an ensemble of configurations obtained from molecular…
We compute ionic free energy adsorption profiles at aqueous graphene interface by developing a self-consistent approach. To do so, we design a microscopic model for water and put the liquid on an equal footing with the graphene described by…
Water mediates electrostatic interactions via the orientation of its dipoles around ions, molecules, and interfaces. This induced water polarization consequently influences multiple phenomena. In particular, water polarization modulated by…
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized…
Liquid water has been proved to be an excellent medium for specimen structure imaging by a scanning electron microscope. Knowledge of electron-water interaction physics and particularly the secondary electron yield is essential to the…
In the present work, molecular dynamics study of diffusion of Gamma Aminobutyric acid in water at different temperatures 298.2 K, 303.2 K, 313.2 K, 323.2 K, 333.2 K have been performed. The solute and solvent is modeled using OPLS AA…
Integral equation theory is applied to a coarse-grained model of water to study potential of mean force between hydrophobic solutes. Theory is shown to be in good agreement with the available simulation data for methane-methane and…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
Different schemes for the treatment of long-ranged electrostatic interactions will be examined for water simulations using the polarizable fluctuating charge potential. Several different methods are compared, including Ewald sums, potential…
The impact of targeted replacement of individual terms in empirical force fields is quantitatively assessed for pure water, dichloromethane (DCM), and solvated K$^+$ and Cl$^-$ ions. For the electrostatics, point charges (PCs) and machine…
We examine the effective force between two nanometer scale solutes in water by Molecular Dynamics simulations. Macroscopic considerations predict a strong reduction of the hydrophobic attraction between solutes when the latter are charged.…