相关论文: Development of an Advanced Force Field for Water u…

The correct description of the ionic interaction and stable equilibrium of the simulations of biomolecular structure, dynamics, folding, catalysis, and function, an accurate model of the monovalent ions is very important. The force field…

Force field have for decades proven to be an indispensable tool for molecular simulations which are out of reach for ab-initio methods. Recent efforts to improve the accuracy of these simulations have focused on the inclusion of many-body…

In this work we discuss the use of scaled charges when developing force fields for NaCl in water. We shall develop force fields for Na$^+$ and Cl$^-$ using the following values for the scaled charge (in electron units) : 0.75, 0.80, 0.85,…

Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…

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 present a structured force reformulation of the many-body dispersion (MBD) model that enables a physically consistent decomposition of forces into pairwise components. By introducing a many-body correlation matrix that scales…

We propose a new flexible force field for water. The model in addition to the Lennard-Jones and electrostatic parameters, includes the flexibility of the OH bonds and angles. The parameters are selected to give the experimental values of…

In our previous work, we developed a CCSD(T)-level range-separated water force field that combines the power of physics-driven and machine learning models. However, it was found that expensive CCSD(T)/CBS calculations lead to limited number…

We introduce a general framework for many-body force field models, the Completely Multipolar Model (CMM), that utilizes multipolar electrical moments modulated by exponential decay of electron density as a common functional form for all…

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…

Modern analog computers are ideally suited to solving large systems of ordinary differential equations at high speed with low energy consumtion and limited accuracy. In this article, we survey N-body physics, applied to a simple water model…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

An inhomogeneous electric field is used to study the deflection of a supersonic beam of water molecules. The deflection profiles show strong broadening accompanied by a small net displacement towards higher electric fields. The profiles are…

We develop a unified continuum modeling framework for viscous fluids and hyperelastic solids using the Gibbs free energy as the thermodynamic potential. This framework naturally leads to a pressure primitive variable formulation for the…

A full-dimensional molecular model of water, HBB2-pol, derived entirely from first principles, is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured…

Many-body interactions in water are known to be important but difficult to treat in atomistic models and often are included only as a correction. Polarizable models treat them explicitly, with long-range many-body potentials, within their…

A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…

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…

In Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelian point group symmetries. This issue originates from the…

The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While…