Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework

© 2019 Author(s). As molecular scientists have made progress in their ability to engineer nanoscale molecular structure, we face new challenges in our ability to engineer molecular dynamics (MD) and flexibility. Dynamics at the molecular scale differs from the familiar mechanics of everyday objects because it involves a complicated, highly correlated, and three-dimensional many-body dynamical choreography which is often nonintuitive even for highly trained researchers. We recently described how interactive molecular dynamics in virtual reality (iMD-VR) can help to meet this challenge, enabling researchers to manipulate real-time MD simulations of flexible structures in 3D. In this article, we outline various efforts to extend immersive technologies to the molecular sciences, and we introduce "Narupa," a flexible, open-source, multiperson iMD-VR software framework which enables groups of researchers to simultaneously cohabit real-time simulation environments to interactively visualize and manipulate the dynamics of molecular structures with atomic-level precision. We outline several application domains where iMD-VR is facilitating research, communication, and creative approaches within the molecular sciences, including training machines to learn potential energy functions, biomolecular conformational sampling, protein-ligand binding, reaction discovery using "on-the-fly" quantum chemistry, and transport dynamics in materials. We touch on iMD-VR's various cognitive and perceptual affordances and outline how these provide research insight for molecular systems. By synergistically combining human spatial reasoning and design insight with computational automation, technologies such as iMD-VR have the potential to improve our ability to understand, engineer, and communicate microscopic dynamical behavior, offering the potential to usher in a new paradigm for engineering molecules and nano-architectures

NASA SBIR abstracts of 1991 phase 1 projects

The objectives of 301 projects placed under contract by the Small Business Innovation Research (SBIR) program of the National Aeronautics and Space Administration (NASA) are described. These projects were selected competitively from among proposals submitted to NASA in response to the 1991 SBIR Program Solicitation. The basic document consists of edited, non-proprietary abstracts of the winning proposals submitted by small businesses. The abstracts are presented under the 15 technical topics within which Phase 1 proposals were solicited. Each project was assigned a sequential identifying number from 001 to 301, in order of its appearance in the body of the report. Appendixes to provide additional information about the SBIR program and permit cross-reference of the 1991 Phase 1 projects by company name, location by state, principal investigator, NASA Field Center responsible for management of each project, and NASA contract number are included

HAPTIC AND VISUAL SIMULATION OF BONE DISSECTION

Marco AgusIn bone dissection virtual simulation, force restitution represents the key to realistically mimicking a patient– specific operating environment. The force is rendered using haptic devices controlled by parametrized mathematical models that represent the bone–burr contact. This dissertation presents and discusses a haptic simulation of a bone cutting burr, that it is being developed as a component of a training system for temporal bone surgery. A physically based model was used to describe the burr– bone interaction, including haptic forces evaluation, bone erosion process and resulting debris. The model was experimentally validated and calibrated by employing a custom experimental set–up consisting of a force–controlled robot arm holding a high–speed rotating tool and a contact force measuring apparatus. Psychophysical testing was also carried out to assess individual reaction to the haptic environment. The results suggest that the simulator is capable of rendering the basic material differences required for bone burring tasks. The current implementation, directly operating on a voxel discretization of patientspecific 3D CT and MR imaging data, is efficient enough to provide real–time haptic and visual feedback on a low–end multi–processing PC platform.

Overview of intelligent clothing and accessories technology system for the disabled

The purpose of this paper is to explore the application of intelligent technology in the industry of the disabled. Through the systematic review of databases (redib, doaj, redalyc, bmj, bvs, dialnet and pubmed), 11 articles were obtained, describing the intelligent technology in ves-tiles devices, which are designed to help patients recover. In an interdisciplinary field, especially in the field of social sciences, there is a new and underutilized phenomenon. This review shows that further research is needed to expand this topic

Research and Technology

Johnson Space Center (JSC) accomplishments in new and advanced concepts during 1989 are highlighted. This year, reports are grouped in sections, Medical Science, Solar System Sciences, Space Transportation Technology, and Space Systems Technology. Summary sections describing the role of JSC in each program are followed by descriptions of significant tasks. Descriptions are suitable for external consumption, free of technical jargon, and illustrated to increase ease of comprehension