Related papers: Sampling molecular conformations and dynamics in a…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
The biomolecules in and around a living cell -- proteins, nucleic acids, lipids, carbohydrates -- continuously sample myriad conformational states that are thermally accessible at physiological temperatures. Simultaneously, a given…
We introduce a framework that enables both multi-view character consistency and 3D camera control in video diffusion models through a novel customization data pipeline. We train the character consistency component with recorded volumetric…
Digital prototyping and evaluation using 3D modeling and digital human models are becoming more practical for customizing products to the preference of a user. However, the 3D modeling is less accessible to casual users, and digital human…
Purpose: The data which is available to surgeons before, during and after surgery is steadily increasing in quantity as well as diversity. When planning a patient's treatment, this large amount of information can be difficult to interpret.…
Multimodal research and applications are becoming more commonplace as Virtual Reality (VR) technology integrates different sensory feedback, enabling the recreation of real spaces in an audio-visual context. Within VR experiences, numerous…
MolecularWebXR is our new website for education, science communication and scientific peer discussion in chemistry and biology built on WebXR. It democratizes multi-user, inclusive virtual reality (VR) experiences that are deeply immersive…
Biologists are leading current research on genome characterization (sequencing, alignment, transcription), providing a huge quantity of raw data about many genome organisms. Extracting knowledge from this raw data is an important process…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
When studying multi-body protein complexes, biochemists use computational tools that can suggest hundreds or thousands of their possible spatial configurations. However, it is not feasible to experimentally verify more than only a very…
Seamless integration of virtual and physical worlds in augmented reality benefits from the system semantically "understanding" the physical environment. AR research has long focused on the potential of context awareness, demonstrating novel…
Many recently introduced enhanced sampling techniques are based on biasing coarse descriptors (collective variables) of a molecular system on the fly. Sometimes the calculation of such collective variables is expensive and becomes 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…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
The process of design and development of virtual environments can be supported by tools and frameworks, to save time in technical aspects and focusing on the content. In this paper we present an academic framework which provides several…
Context: Software engineering is becoming more and more distributed. Developers and other stakeholders are often located in different locations, departments, and countries and operating within different time zones. Most online software…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
Modeling is a key activity in conceptual design and system design. Through collaborative modeling, end-users, stakeholders, experts, and entrepreneurs are able to create a shared understanding of a system representation. While the Unified…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…