Related papers: Interactive molecular dynamics in virtual reality …
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
The imminent impact of immersive technologies in society urges for active research in real-time and interactive physics simulation for virtual worlds to be realistic. In this context, realistic means to be compliant to the laws of physics.…
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be captured in ab initio molecular dynamics…
Virtual reality (VR) is not a new technology but has been in development for decades, driven by advances in computer technology. Currently, VR technology is increasingly being used in applications to enable immersive, yet controlled…
Ferroelectric materials with switchable spontaneous polarization underpin non-volatile memories, transistors, sensors, and emerging neuromorphic chips. Their performance and stability are governed by polarization dynamics and domain…
Extended reality (XR), encompassing Virtual Reality (VR), Augmented Reality (AR), and Mixed Reality (MR), is emerging as a transformative platform for medical education. Traditional methods such as textbooks, physical models, and cadaveric…
Simulation of non-adiabatic dynamics of a quantum system coupled to dissipative environments poses significant challenges. New sophisticated methods are regularly being developed with an eye towards moving to larger systems and more…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
Internal coordinate molecular dynamics (ICMD) is an efficient method for studying biopolymers, but it is readily applicable only to molecules with tree topologies, that is with no internal flexible rings. Common examples violating this…
Fully immersive virtual reality (VR) has the potential to improve neurosurgical planning. For example, it may offer 3D visualizations of relevant anatomical structures with complex shapes, such as blood vessels and tumors. However, there is…
We present a neural-operator-accelerated concurrent multiscale framework that couples atomistic simulations with continuum finite-element analysis for history-dependent materials, thereby making atomistic-continuum multiscale simulations of…
RNA function is deeply intertwined with its conformational dynamics. In this review, we survey recent advances in the use of atomistic molecular dynamics simulations to characterize RNA dynamics in diverse contexts, including isolated…
Visual Molecular Dynamics (VMD) is one of the most widely used molecular graphics software in the community of theoretical simulations. So far, however, it still lacks a graphical user interface (GUI) for molecular manipulations when doing…
Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major…
We present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecular dynamics with global dataset-aware filtering: a…
As robots become increasingly prominent in diverse industrial settings, the desire for an accessible and reliable system has correspondingly increased. Yet, the task of meaningfully assessing the feasibility of introducing a new robotic…
Virtual Reality (VR) enables users to collaborate while exploring scenarios not realizable in the physical world. We propose CollabVR, a distributed multi-user collaboration environment, to explore how digital content improves expression…
Stochastic models of reaction-diffusion systems are important for the study of biochemical reaction networks where species are present in low copy numbers or if reactions are highly diffusion limited. In living cells many such systems…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
We have extended the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to support directional bonds and dynamic bonding. The framework supports stochastic formation of new bonds, breakage of existing bonds, and conversion…