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At least 829 records · Page 46

Immersive Technologies for Human-in-the-Loop Lunar Surface Simulations

NASA, the National Aeronautics and Space Administration, continually seeks innovative solutions to enhance its operations, particularly in the realms of testing, evaluation, and training for future missions. Immersive technologies, such as virtual, augmented, and mixed reality have proven to be powerful tools for realistic, interactive, and engaging environments. This paper explores how the Simulation and Graphics Branch at NASA’s Johnson Space Center (JSC) leverages immersive technology, modern commercial rendering engines, and physics-based systems simulations to develop human-in-the-loop systems for humanity’s return to the Moon through the Artemis program. When NASA returns to the Moon, astronauts will travel to the Moon’s South Pole where lighting conditions will cause a more complex operational environment. Human-in-the-loop testing plays a crucial role in NASA's mission planning, spacecraft and space systems development, and evaluation of operational scenarios. The development of immersive environments such as a lunar rover mockup at a video wall enables engineers and astronauts to simulate and experience mission scenarios, integrated spacecraft systems, and operational procedures in a relevant environment before deployment. By integrating realistic virtual environments, immersive technology allows for the visualization and interaction with virtual spacecraft models, mission landscapes, and complex operational tasks. This approach helps identify potential design flaws, operational challenges, and safety considerations. It also provides valuable insights for risk reduction and helps improve mission efficiency and effectiveness. With advanced motion tracking systems and custom virtual environments data can be gathered and evaluated to help NASA refine training protocols, develop specialized training procedures and optimize human-robotic interactions for future space missions. Furthermore, immersive technology offers opportunities for future training initiatives at NASA. The Virtual Reality Laboratory at JSC has pioneered training with Virtual Reality (VR) since the Hubble Space Telescope repair missions in the early 1990’s. Extended Reality (XR) simulations enable astronauts to rehearse complex spacewalks, spacecraft maneuvers, and extravehicular activities in a safe and controlled environment. By replicating the physical and cognitive challenges of space missions, immersive training experiences enhance astronauts' situational awareness, decision-making abilities, and adaptability to unexpected scenarios. Additionally, immersive technology facilitates collaborative training, allowing geographically dispersed crew and mission control personnel to engage in synchronized simulations, fostering teamwork and effective communication. The adoption of immersive technology in NASA's testing, evaluation, and future training programs has yielded significant benefits. By incorporating human-in-the-loop testing for studies involving Extra Vehicular Activities (EVA), surface mobility and landing systems, NASA can identify and mitigate risks, optimize operational procedures, and enhance mission success. Ultimately, immersive training experiences can empower astronauts to better navigate the complexities of space missions, ensuring their safety, productivity, and success in the dynamic and challenging environments they will experience at the Lunar South Pole.

Simulation Modeling Virtual Reality Immersive Tech↗

Immersive Technologies for Human-in-the-Loop Lunar Surface Simulations

NASA, the National Aeronautics and Space Administration, continually seeks innovative solutions to enhance its operations, particularly in the realms of testing, evaluation, and training for future missions. Immersive technologies, such as virtual, augmented, and mixed reality have proven to be powerful tools for immersing users in realistic, interactive, and engaging environments. This paper explores how the Simulation and Graphics Branch at NASA’s Johnson Space Center (JSC) leverages immersive technology, modern commercial rendering engines, and physics-based systems simulations to develop human-in-the-loop systems for humanity’s return to the Moon through the Artemis program. When NASA returns to the Moon, astronauts will travel to the Moon’s South Pole where lighting conditions will cause a more complex operational environment. Human-in-the-loop simulations play a crucial role in NASA’s mission planning, spacecraft and space systems development, and evaluation of operational scenarios. The development of immersive environments such as a lunar rover mockup at a video wall enables engineers and astronauts to simulate and experience mission scenarios, integrated spacecraft systems, and operational procedures in a relevant environment before deployment. By integrating realistic virtual environments, immersive technology allows for the visualization and interaction with virtual spacecraft models, mission landscapes, and complex operational tasks. This approach helps identify potential design flaws, operational challenges, and safety considerations. It also provides valuable insights for risk reduction and helps improve mission efficiency and effectiveness. With advanced motion tracking systems and custom virtual environments, data can be gathered and evaluated to help NASA refine training protocols, develop specialized training procedures, and optimize human-robotic interactions for future space missions. Furthermore, immersive technology offers opportunities for future training initiatives at NASA. The Virtual Reality Laboratory at JSC has pioneered training with Virtual Reality (VR) since the Hubble Space Telescope repair missions in the early 1990’s. Extended Reality (XR) simulations enable astronauts to rehearse complex spacewalks, spacecraft maneuvers, and extravehicular activities in a safe and controlled environment. By replicating the physical and cognitive challenges of space missions, immersive training experiences enhance astronauts’ situational awareness, decision-making abilities, and adaptability to unexpected scenarios. Additionally, immersive technology facilitates collaborative training, allowing geographically dispersed crew and mission control personnel to engage in synchronized simulations, fostering teamwork and effective communication. The adoption of immersive technology in NASA’s testing, evaluation, and future training programs has yielded significant benefits. By incorporating human-in-the-loop simulations for studies involving Extra Vehicular Activities (EVA), surface mobility and landing systems, NASA can identify and mitigate risks, optimize operational procedures, and enhance mission success. Ultimately, immersive simulation experiences can empower astronauts to better navigate the complexities of space missions, ensuring their safety, productivity, and success in the dynamic and challenging environments they will experience at the Lunar South Pole.

HITL↗

Swingbed Amine Carbon Dioxide Removal Flight Experiment - Feasibility Study and Concept Development for Cost-Effective Exploration Technology Maturation on The International Space Station

The completion of International Space Station Assembly and transition to a full six person crew has created the opportunity to create and implement flight experiments that will drive down the ultimate risks and cost for human space exploration by maturing exploration technologies in realistic space environments that are impossible or incredibly costly to duplicate in terrestrial laboratories. An early opportunity for such a technology maturation experiment was recognized in the amine swingbed technology baselined for carbon dioxide and humidity control on the Orion spacecraft and Constellation Spacesuit System. An experiment concept using an existing high fidelity laboratory swing bed prototype has been evaluated in a feasibility and concept definition study leading to the conclusion that the envisioned flight experiment can be both feasible and of significant value for NASA s space exploration technology development efforts. Based on the results of that study NASA has proceeded with detailed design and implementation for the flight experiment. The study effort included the evaluation of technology risks, the extent to which ISS provided unique opportunities to understand them, and the implications of the resulting targeted risks for the experiment design and operational parameters. Based on those objectives and characteristics, ISS safety and integration requirements were examined, experiment concepts developed to address them and their feasibility assessed. This paper will describe the analysis effort and conclusions and present the resulting flight experiment concept. The flight experiment, implemented by NASA and launched in two packages in January and August 2011, integrates the swing bed with supporting elements including electrical power and controls, sensors, cooling, heating, fans, air- and water-conserving functionality, and mechanical packaging structure. It is now on board the ISS awaiting installation and activation.

Hodgson, Edward↗

The Hazard of Volcanic Ash Ingestion

A research team of U.S. Government agencies and engine manufacturers conducted an experiment to test volcanic-ash ingestion by a NASA owned engine in the same family as the PW 2000 that was donated by the U.S. Air Force. The experiment, called Vehicle Integrated Propulsions Research (VIPR) test, was conducted under the auspices of NASAs Convergent Aeronautics Solutions (CAS) Program and took place in summer of 2015 at Edwards AFB in California as an on-ground, on-wing test. The primary objectives of the volcanic ash test were to determine the effect on the engine of several hours of exposure to low to moderate ash concentrations and to evaluate the capability of engine health management technologies for detecting these effects. The target concentrations of volcanic ash tested were at 1 and 10 mgm3. A natural volcanic ash was used that is representative of distal ash clouds many 100s to 1000 km from a volcanic source. The glassy ash particles were expected to soften and become less viscous when exposed to the high temperatures of the combustion chamber, then stick to the nozzle guide vanes of the high-pressure turbine and this was observed. Numerous observations and measurements of the engines performance and degradation were made during the course of the experiment, including borescope inspections after each test run. The engine has been disassembled so that detailed inspections of the engine effects have been made. A summary of the test methodology and execution will be made along with results from the test. While not intended to be sufficient for rigorous certification of engine performance when ash is ingested, the experiment should provide useful information to aircraft manufacturers, airline operators, and military and civil regulators in their efforts to evaluate the range of risks that ash hazards pose to aviation.

Lekki, John↗

An Integrated Multiscale Experimental-Numerical Analysis on Reconsolidation of Salt-Clay Mixture for Disposal of Heat-Generating Waste (Final NEUP Technical Report)

The overall purpose of this research is to improve understanding of THMC coupling effect on the reconsolidation of granular (or crushed) salt-clay mixture used for seal systems of shafts and drifts in salt repositories. This proposed work is partially motivated by the recent work on the Waste Isolation Pilot Plant (WIPP) that shows the promising sealing capability of clay-salt mixture compared to crushed salt. In particular, primary emphasis is to develop a fully integrated multiscale experiment-numerical study to determine and explain what leads to the superior sealing ability of the clay-salt mixture. These research activities are designed to seek further understanding of (1) why clay additives may enhance the fluid trapping and (2) whether this flow barrier effect may prevail under different combinations of temperature, confining pressure, deviatoric stress and other foreseeable environmental factors. If successful, this enhanced flow trapping ability of the seal provides significant improvement to the seal and repository performance and therefore make the repository safer in the long-term. The experiment component includes microstructural investigation and macroscopic tests on a reconsolidated salt-clay mixture. In the microstructural study, the goal is to (1) characterize microscopic distributions of distinct phases (e.g., clay, salt crystal boundaries, trapped brine, and pore) to examine the connectivity of the pore network inside the salt-clay mixture with different amounts of clay additive and moisture content and (2) analyze multiscale imaging data to reconstruct the polycrystalline microstructures for numerical simulations. Meanwhile, macroscopic tests are performed to analyze how clay alters the failure/creep mechanisms in the salt-clay mixture. Microscopic and macroscopic experimental observations will both be used to calibrate and validate a multiscale model that explicitly simulates the capillary and multiphase flow in the connected pores and the deformation due to the presence of intra-crystalline brine at the pore scale via a new polyhedral discrete element–lattice Boltzmann method (DEM-LBM) coupling model. The pore-scale simulations are homogenized via an upscaling procedure that converts pore-scale information (e.g. force exerted on grain boundary, sliding, pressure-solution) to continuum measures (e.g. Cauchy stress, Darcy’s flow) at each integration point in the macroscopic multiphase TMHC model. This multiscale scheme will allow coupling be- tween high-fidelity simulations of brine-salt-clay interaction and the macroscopic TMHC model. The multiscale model helps the understanding of how the trapped brine inclusion affects the pressure-solution mechanism with the presence of clay and moisture. This work brings new insight into the sealing capacity of salt-clay mixture under elevated temperature over a long period of time - a key to evaluating the potential of salt-clay mixture usage for salt repositories.

42 ENGINEERING↗

Measurement of the integrated luminosity of the Phase 2 data of the Belle II experiment

From April to July 2018, a data sample at the peak energy of the Υ(4S) resonance was collected with the Belle II detector at the SuperKEKB electron-positron collider. This is the first data sample of the Belle II experiment. Using Bhabha and digamma events, we measure the integrated luminosity of the data sample to be (496.3±0.3±3.0)pb –1 , where the first uncertainty is statistical and the second is systematic. This work provides a basis for future luminosity measurements at Belle II.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Technical Learning and Integration of Interns in Advanced Protection Lab Space: Enhancements to Testbed and Experiments to Improve Workflows for Producing Datasets

This report presents a successful technical learning integration of student interns in the Advanced Protection Laboratory space, located in the Grid Research Integration and Deployment Center (GRID-C) at the Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL). The Advanced Protection Laboratory was created for the primary goal of supporting DOE’s research projects and technical staff at ORNL. As a secondary goal, the space was used for collaborating with ORNL’s intern programs, providing support to the lab’s mentors and student interns. In 2024, three student interns spent a summer in the Advanced Protection lab space and were involved in the DarkNet Distributed Ledger Technology (DLT) project. The students had a great opportunity to gain hands-on experience with communication and protective relay equipment focused on information technology, data analytics, and cybersecurity. Experiences in the lab space with real equipment and software integration offer education and professional development for students, which is especially important because of a need in the energy industry to recruit highly skilled power and communication engineers.

42 ENGINEERING↗

Genetic algorithm optimization of nuclear criticality experiment for reduction of intermediate-energy 239 Pu nuclear data uncertainties

Nuclear criticality experiments are conducted to investigate specific nuclear data important for safe handling and storage of fissile materials, reactor design and operation, and the validation of radiation transport codes. Incorrect or uncertain nuclear data can prohibitively impact operational safety limits, reactor licensing, and predictive simulation capability; therefore, integral measurements from criticality experiments are necessary and should be performed frequently. To maximize the impact of the integral measurements, it is important to consider experiment geometry, material selection, and component dimensions. When taking these considerations into account, the experiment design process becomes iterative and very time intensive. This work utilizes a genetic algorithm to efficiently explore potential nuclear criticality experiment designs for the Laboratory Directed Research & Development project PARADIGM (PARallel Approach of Differential and InteGral Measurements) at Los Alamos National Laboratory. In this paper, the building blocks of the genetic algorithm are discussed in detail, the genetic algorithm methodology is verified, and the genetic algorithm is used to produce three candidate experiment models for the final PARADIGM design. The three candidate models produced by the genetic algorithm consist of copper-reflected assemblies containing 14 repeating units of alumina, graphite, boron, and plutonium plates. Furthermore, in addition to the optimization results, final design considerations are also discussed for designs with a height and/or weight very close to or slightly above assembly machine operational limits.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

AFTI/F-16 digital flight control system experience

The Advanced Flighter Technology Integration (AFTI) F-16 program is investigating the integration of emerging technologies into an advanced fighter aircraft. The three major technologies involved are the triplex digital flight control system; decoupled aircraft flight control; and integration of avionics, pilot displays, and flight control. In addition to investigating improvements in fighter performance, the AFTI/F-16 program provides a look at generic problems facing highly integrated, flight-crucial digital controls. An overview of the AFTI/F-16 systems is followed by a summary of flight test experience and recommendations.

Mackall, D. A.↗

Measurement of CP observables in B ± → D (*) K ± and B ± → D (*) π ± decays using two-body D final states

Measurements of CP observables in B ± → D (*) K ± and B ± → D (*) π ± decays are presented, where D (∗) indicates a neutral D or D ∗ meson that is an admixture of meson and anti-meson states. Decays of the D (∗) meson to the Dπ 0 and Dγ final states are partially reconstructed without inclusion of the neutral pion or photon. Decays of the D meson are reconstructed in the K ± π ∓ , K + K - , and π + π - final states. The analysis uses a sample of charged B mesons produced in proton-proton collisions and collected with the LHCb experiment, corresponding to integrated luminosities of 2.0, 1.0, and 5.7 fb -1 taken at centre-of-mass energies of 7, 8, and 13 TeV, respectively. The measurements of partially reconstructed B ± → D (*) K ± and B ± → D (∗) π ± with D → K ∓ π ± decays are the first of their kind, and a first observation of the B ± → (Dπ 0 ) D ∗ π ± decay is made with a significance of 6.1 standard deviations. All CP observables are measured with world-best precision, and in combination with other LHCb results will provide strong constraints on the CKM angle γ.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

FORTH as the basis for an integrated operations environment for a Space Shuttle scientific experiment

Over a period of three years, a FORTH-based system was developed by JPL for the operations of a major scientific instrument onboard the Space Shuttle. The software had to meet a very demanding operations environment where the interactiveness of the software was not merely desirable but essential to the success of the mission. Forth was chosen for its capability of integrating divergent software needs into an interactive package. The mission flown in October 1984 was beset with numerous hardware failures and challenged the capability of the system to its fullest.

Harris, Henry M.↗

Towards controlled synthesis of 2D crystals by chemical vapor deposition (CVD)

We report the emergence of two-dimensional (2D) materials has captured the imagination of researchers since graphene was first exfoliated from graphite in 2004. Their exotic properties give rise to many exciting potential applications in advanced electronic, optoelectronic, energy and biomedical technologies. Scalable growth of high quality 2D materials is crucial for their adoption in technological applications the same way the arrival of high quality silicon single crystals was to the semiconductor industry. A huge amount of effort has been devoted to grow large-area, highly crystalline 2D crystals such as graphene and transition metal dichalcogenides (TMDs) through various methods. While CVD growth of wafer-scale monolayer graphene and TMDs has been demonstrated, considerable challenges still remain. In this perspective, we advocate for the focus on the crystal growth morphology as an underpinning for understanding, diagnosing and controlling the CVD process and environment for 2D material growth. Like snowflakes in nature, 2D crystals exhibit a rich variety of morphologies under different growth conditions. The mapping of crystal shapes in the growth parameter space “encodes” a wealth of information, the deciphering of which will lead to better understanding of the fundamental growth mechanism and materials properties. To this end, we envision a collective effort by the 2D materials community to establish the correlation between crystal shapes and the intrinsic thermodynamic and kinetic parameters for CVD reactions through integrated crystal growth experiment, database development and machine learning assisted predictive modeling, which will pave a robust path towards controlled synthesis of 2D materials and heterostructures.

36 MATERIALS SCIENCE↗

FAST irradiations and initial post irradiation examinations – Part I

The Advanced Fuels Campaign Fission Accelerated Steady-state Test (FAST) at Idaho National Laboratory (INL) completed its first irradiation cycle within the Advanced Test Reactor (ATR). The test focused on the irradiation of alloy fuel forms for use in sodium fast reactors. Tests included the use of fuel additives (Sn, Sb, and Pd) for reducing the gettering of lanthanide fission products, zirconium liners to mitigate fuel-cladding chemical interaction, and annular fuel geometry for sodium-free fuel designs. The first cycle of FAST testing was completed and a series of rodlets were removed for the initial post irradiation examination (PIE) of FAST rodlets. The rodlet irradiation conditions was evaluated using Monte Carlo N-Particle (MCNP) for as-run power history and COMSOL for temperature analysis. These rodlets include a set of low burnups (~2.5 % heavy metal [%FIMA]) control rodlets and a helium bonded annular rodlet (4.7 %FIMA). Initial non-destructive PIE has been completed and includes, visual inspection, neutron radiography and gamma scanning of the FAST rodlets. Radiography confirmed the integrity of the experiments as well as showing the complete filling of the annulus in the annular fuel at a modest burnup (4.7 %FIMA) and potential slumping of the cooler rodlets at lower burnup. Precision gamma scanning indicated mostly usual fission product behavior with the exception of the ceasium in the He-bonded annular fuel. Future destructive PIE will be necessary in order to fully understand the effects of accelerated irradiation on U-Zr metallic fuel behavior.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Search for e → τ charged lepton flavor violation at the EIC with the ECCE detector

The recently approved Electron-Ion Collider (EIC) will provide a unique new opportunity for searches of charged lepton flavor violation (CLFV) and other new physics scenarios. In contrast to the e ↔ μ CLFV transition for which very stringent limits exist, there is still a relatively large discovery space for the e → τ CLFV transition, potentially to be explored by the EIC. Here, with the latest detector design of ECCE (EIC Comprehensive Chromodynamics Experiment) and projected integral luminosity of the EIC, we find the τ-leptons created in the DIS process ep → τX are expected to be identified with high efficiency. A first ECCE simulation study, restricted to the 3-prong τ-decay mode and with limited statistics for the Standard Model backgrounds, estimates that the EIC will be able to improve the current exclusion limit on e → τ CLFV by an order of magnitude. As a result, the very high vertex resolution of the ECCE detector configuration plays a critical role in τ identification.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Metallic fuel cladding degradation model development and evaluation for BISON

Fuel cladding chemical interaction (FCCI) and coolant cladding chemical interaction (CCCI), both consume stainless-steel cladding in sodium-cooled fast reactors (SFRs), and effectively degrade cladding mechanical performance through thickness reduction. Therefore, FCCI/CCCI and corresponding cladding degradation models are essential for advanced fuel performance codes, such as BISON, to reliably predict cladding behavior in SFRs. Here, we report the development and implementation efforts for BISON's FCCI/CCCI correlations and cladding degradation models based on U.S. legacy metallic fuel data. The models were evaluated using Integral Fast Reactor (IFR) program X447/A experiment data supported by the ongoing integration project enabling coordinated application of BISON and EBR-II fuel irradiation and physics database (FIPD). Furthermore, the implemented models were demonstrated to improve BISON's capabilities of predicting cladding damage and degradation behavior that is more consistent with post-irradiation examination observations. Additionally, some limitations of current BISON modules are identified, which are to be overcome through the BISON-FIPD integration efforts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Extreme-scale EV charging infrastructure planning for last-mile delivery using high-performance parallel computing

Here, this paper addresses stochastic charger location and allocation problems under queue congestion for last-mile delivery using electric vehicles (EVs). The objective is to decide where to open charging stations and how many chargers of each type to install, subject to budgetary and waiting-time constraints. We formulate the problem as a mixed-integer non-linear program, where each station-charger pair is modeled as a multiserver queue with stochastic arrivals and service times to capture the notion of waiting in fleet operations. The model is extremely large, with billions of variables and constraints for a typical metropolitan area; even loading the model in solver memory is difficult, let alone solving it. To address this challenge, we develop a Lagrangian-based dual decomposition framework that decomposes the problem by station and leverages parallelization on high-performance computing systems, where the subproblems are solved by using a cutting plane method and their solutions are collected at the master level. We also develop a three-step rounding heuristic to transform the fractional subproblem solutions into feasible integral solutions. Computational experiments on data from the Chicago metropolitan area with hundreds of thousands of households and thousands of candidate stations show that our approach produces high-quality solutions in cases where existing exact methods cannot even load the model in memory. We also analyze various policy scenarios, demonstrating that combining existing depots with newly built stations under multiagency collaboration substantially reduces costs and congestion. These findings offer a scalable and efficient framework for developing sustainable large-scale EV charging networks.

Capacity allocation↗

Developing and Demonstrating a Lab Method for Quantifying Hair Exposure to Environmental Tobacco Smoke with a Forensic Perspective

Forensic science and chemistry curricula often lack hands-on experimental designs that effectively simulate the impact of environmental tobacco smoke (ETS) or other common elements found at crime scenes, such as marijuana, on trace forensic evidence. Hair, a critical form of trace evidence, offers unique advantages for assessing long-term exposure to environmental pollutants, including ETS. This study presents a novel, noninvasive forensic laboratory module designed to evaluate ETS exposure on various human hair types (untreated, dyed, and bleached). The experimental procedure involved controlled cigarette smoke exposure, followed by analysis using UV−visible spectroscopy, FTIR spectroscopy, and zeta potential measurements. Thirteen students participated in the three-week lab module (three sessions per week). Pre- and postlab assessments were conducted to evaluate learning outcomes. The prelab assessment focused on baseline knowledge of forensic hair analysis, as well as student expectations and confidence. The postlab assessment evaluated knowledge gained, technical insights, application of techniques, self-reflection, conceptual understanding, and practical skill development. This design helped students comprehend the effects of chemical treatments that significantly influence hair’s capacity to adsorb ETS residues by altering its physical and chemical properties. Integration of this experiment into the forensic chemistry curriculum led to measurable gains in student understanding, technical competency, and appreciation for realworld forensic applications. This method offers a valuable teaching and investigative tool for assessing individual ETS exposure in forensic contexts.

FTIR↗

Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting

Recent advances in cryo-electron microscopy (cryo-EM) have enabled modeling macromolecular complexes that are essential components of the cellular machinery. The density maps derived from cryo-EM experiments are often integrated with manual, knowledge or artificial intelligence driven, and physics-guided computational methods to build, fit, and refine molecular structures. Going beyond a single stationary- structure determination scheme, it is becoming more common to interpret the experimental data with an ensemble of models, which contributes to an average observation. Hence, there is a need to decide on the quality of an ensemble of protein structures on-the-fly, while refining them against the density maps. Here, we introduce such an adaptive decision making scheme during the molecular dynamics flexible fitting (MDFF) of biomolecules. Using RADICAL-Cybertools, and the new RADICAL augmented MDFF implementation (R-MDFF) is examined in high-performance computing environments for refinement of two protein systems, Adenylate Kinase and Carbon Monoxide Dehydrogenase. For the test cases, use of multiple replicas in flexible fitting with adaptive decision making in R-MDFF improves the overall correlation to the density by 40% relative to the refinements of the brute-force MDFF. The improvements are particularly significant at high, 2 - 3 Å, map resolutions. More importantly, the ensemble model captures key features of biologically relevant molecular dynamics that is inaccessible to a single-model interpretation. Finally, the pipeline is applicable to systems of growing sizes, which is demonstrated using ensemble refinement of capsid proteins from Chimpanzee adenovirus. The overhead for decision making remaining low and robust to computing environments. The software is publicly available on GitHub and includes a short user guide to install the R-MDFF on different computing environments, from local Linux based workstations to High Performance Computing (HPC) environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗