相关论文: Force Matching and Iterative Boltzmann Inversion C…
Coarse-grained molecular dynamics often sacrifices accuracy and transferability for computational efficiency, but the use of machine learned potentials is helping coarse-grained models attain performance on par with atomistic molecular…
Coarse-graining (CG) is a systematic reduction of the number of degrees of freedom (DOF) used to describe a system of interest. CG can be thought of as a projection on coarse-grained DOF and is therefore dependent on the functions used to…
Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD trajectories to adequately sample configurational space. This…
The unfolding of molecular complexes or biomolecules under the influence of external mechanical forces can routinely be simulated with atomistic resolution. To obtain a match of the characteristic time scales with those of experimental…
Variational phase-field models of brittle fracture are powerful tools for studying Griffith-type crack propagation in complex scenarios. However, as approximations of Griffith's theory-which does not incorporate a strength criterion-these…
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…
We have proposed an efficient parameterization method for a recent variant of the Gay-Berne potential for dissimilar and biaxial particles and demonstrated it for a set of small organic molecules. Compared to the previously proposed…
Multiscale molecular modeling is widely applied in scientific research of molecular properties over large time and length scales. Two specific challenges are commonly present in multiscale modeling, provided that information between the…
Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…
Reproducing the key features of fracture behavior under multiaxial stress states is essential for accurate modeling. Experimental evidence indicates that three intrinsic material properties govern fracture nucleation in elastic materials:…
Shape-morphing structures possess the ability to change their shapes from one state to another, and therefore, offer great potential for a broad range of applications. A typical paradigm of morphing is transforming from an initial…
In this work, a generalized force-field methodology for the relaxation of large moir\'e heterostructures is proposed. The force-field parameters are optimized to accurately reproduce the structural degrees of freedom of some computationally…
The MARTINI coarse-grained (CG) force field is used to test the ability of CG models to simulate ionic transport through protein nanopores. The ionic conductivity of CG ions in solution was computed and compared with experimental results.…
Assessing the structural properties of large proteins is important to gain an understanding of their function in, e.g., biological systems or biomedical applications. We propose a method to examine the mechanical properties of proteins…
To improve the compressive sensing MRI (CS-MRI) approaches in terms of fine structure loss under high acceleration factors, we have proposed an iterative feature refinement model (IFR-CS), equipped with fixed transforms, to restore the…
A versatile and transferable coarse-grained (CG) model was developed to investigate the self-assembly of two ubiquitous methacrylate-based copolymers: poly(ethylene oxide-b-methylmethacrylate) (PEO-b-PMMA) and poly(ethylene…
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…
We present a novel technique for enhancing Fermi surface (FS) signatures in the 2D distribution obtained after the 3D momentum density in a crystal is projected along a specific direction in momentum space. These results are useful for…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…