The Journal of chemical physics
May 14, 2025
The quantum theory of atoms in molecules gives access to well-defined local atomic energies. Due to their locality, these energies are potentially interesting in fitting atomistic machine learning models as they inform about physically relevant prope...
The Journal of chemical physics
May 7, 2025
Chemists have long struggled to precisely regulate and create substances, often relying on trial-and-error methods that are inefficient for complex, high-dimensional research challenges. However, recent advancements in computational and experimental ...
The Journal of chemical physics
Mar 14, 2025
Membrane protein folding in the viscous microenvironment of a lipid bilayer is an inherently slow process that challenges experiments and computational efforts alike. The folding kinetics is moreover associated with topological modulations of the bio...
The Journal of chemical physics
Dec 14, 2024
Molecular dynamics simulations are crucial for understanding the structural and dynamical behavior of biomolecular systems, including the impact of their environment. However, there is a gap between the time scale of these simulations and that of rea...
The Journal of chemical physics
Sep 7, 2024
Active matter systems, being in a non-equilibrium state, exhibit complex behaviors, such as self-organization, giving rise to emergent phenomena. There are many examples of active particles with biological origins, including bacteria and spermatozoa,...
The Journal of chemical physics
May 7, 2024
Several enhanced sampling techniques rely on the definition of collective variables to effectively explore free energy landscapes. The existing variables that describe the progression along a reactive pathway offer an elegant solution but face a numb...
The Journal of chemical physics
Apr 14, 2024
Here, we demonstrate double-layer 3D vertical resistive random-access memory with a hole-type structure embedding Pt/HfOx/AlN/TiN memory cells, conduct analog resistive switching, and examine the potential of memristors for use in neuromorphic system...
The Journal of chemical physics
Aug 28, 2023
We evaluate neural network (NN) coarse-grained (CG) force fields compared to traditional CG molecular mechanics force fields. We conclude that NN force fields are able to extrapolate and sample from unseen regions of the free energy surface when trai...
The Journal of chemical physics
Jul 14, 2023
Molecular dynamics (MD) is an extremely powerful, highly effective, and widely used approach to understanding the nature of chemical processes in atomic details for proteins. The accuracy of results from MD simulations is highly dependent on force fi...
The Journal of chemical physics
Jul 7, 2023
Amorphous drugs represent an intriguing option to bypass the low solubility of many crystalline formulations of pharmaceuticals. The physical stability of the amorphous phase with respect to the crystal is crucial to bring amorphous formulations into...