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Results for “Computational Design”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Recombinant expression of computationally designed peptide-bundlemers in Escherichia coli

Computational design of fully artificial peptides is extensively researched by material scientists and engineers for the construction of novel nanostructures and biomaterials. Such design has yielded a peptide-based building block or bundlemer, a coiled coil peptide assembly that undergoes further physical-covalent interactions to form 1D, 2D and, potentially, 3D hierarchical assemblies and displays targeted and biomimetic material properties. Recombinant expression is a convenient, flexible tool to synthesize such artificial and modified peptides in large quantities while also enabling economical synthesis of isotopically labeled peptides and longer protein-like artificial peptides. This report describes the protocol for recombinant expression of a 31-amino acid, computationally designed bundlemer-forming peptide in Escherichia coli. Peptide yields of 10 mgs per liter of media were achieved which highlights complementary advantages of recombinant expression technique relative to conventional laboratory-scale synthesis, such as solid-phase peptide synthesis.

36 MATERIALS SCIENCE↗
NASA NTRS1985

One approach for evaluating the Distributed Computing Design System (DCDS)

The Distributed Computer Design System (DCDS) provides an integrated environment to support the life cycle of developing real-time distributed computing systems. The primary focus of DCDS is to significantly increase system reliability and software development productivity, and to minimize schedule and cost risk. DCDS consists of integrated methodologies, languages, and tools to support the life cycle of developing distributed software and systems. Smooth and well-defined transistions from phase to phase, language to language, and tool to tool provide a unique and unified environment. An approach to evaluating DCDS highlights its benefits.

Ellis, J. T.↗
DOE OSTI2026

Computational design of materials for nuclear reactors

Computational design for fission reactor materials is ready to accelerate the development and qualification of nuclear materials. This review is primarily aimed at computational materials scientists that seek to apply ICME to the development of fission reactor materials. We summarize reactor materials and technology, discuss reactor material development and qualification today, show how ICME is being applied to the unique requirements of reactor materials, and provide a future vision.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Interleukin-2 superkines by computational design

Significance While computational engineering of therapeutic proteins is a desirable goal, in practice the optimization of protein–protein interactions requires substantial experimental intervention. We present here a computational approach that focuses on stabilizing core protein structures rather than engineering the protein–protein interface. Using this approach, we designed thermostabilized interleukin-2 (IL-2) variants that bind tightly to their receptor without experimental optimization, mimicking the properties of the yeast-display engineered IL-2 variant “super-2.” Our results suggest that structure-guided stabilization may be a general method for in silico affinity maturation of protein–protein interactions.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1992

A computational design system for rapid CFD analysis

A computation design system (CDS) is described in which these tools are integrated in a modular fashion. This CDS ties together four key areas of computational analysis: description of geometry; grid generation; computational codes; and postprocessing. Integration of improved computational fluid dynamics (CFD) analysis tools through integration with the CDS has made a significant positive impact in the use of CFD for engineering design problems. Complex geometries are now analyzed on a frequent basis and with greater ease.

Ascoli, E. P.↗
DOE OSTI2024

GENTANGLE: integrated computational design of gene entanglements

The design of two overlapping genes in a microbial genome is an emerging technique for adding more reliable control mechanisms in engineered organisms for increased stability. The design of functional overlapping gene pairs is a challenging procedure, and computational design tools are used to improve the efficiency to deploy successful designs in genetically engineered systems. GENTANGLE (Gene Tuples ArraNGed in overLapping Elements) is a high-performance containerized pipeline for the computational design of two overlapping genes translated in different reading frames of the genome. This new software package can be used to design and test gene entanglements for microbial engineering projects using arbitrary sets of user-specified gene pairs.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1994

Flight Testing of Hypersonic Airbreathing Propulsion for Developing Computational Design Technology

The objective of this paper is to present and discuss a scenario and the requirements for flight testing of hypersonic airbreathing propulsion leading to the development of computational design technology. Flight Testing for this development is a significant part of a triad/synergistic, design approach which integrates computations, flight testing, and ground testing. These three complementary, design developmental tools have various capabilities and limitations. An incremental approach is necessary to use and to develop these tools effectively and efficiently. This computational technology must be developed keeping in focus the aerospace plane that is to be developed. The criteria for selecting the right plane are presented and consequently, the appropriate flight tests are identified. Two conceptual, flight-test systems are suggested considering the following: (1) the relevant, lessons learned from previous and current United States hypersonic programs, from the Apollo program, from the Space Shuttle program, and from the space station program; (2) the current need for a low risk, affordable access to space; and (3) the design challenge for hypersonic airbreathing propulsion testing. How these systems may be used for developing the computational design technology is described. The requirements for conducting propulsion- design computations, sources of uncertainties in these computations, and a guide for establishing the credibility of these computations are also presented.

Mehta, Unmeel B.↗
NASA NTRS1986

Computational design of natural laminar flow wings for transonic transport application

Two research programs are described which directly relate to the application of natural laminar flow (NLF) technology to transonic transport-type wind planforms. Each involved using state-of-the-art computational methods to design three-dimensional wing contours which generate significant runs of favorable pressure gradients. The first program supported the Variable Sweep Transition Flight Experiment and involves design of a full-span glove which extends from the leading edge to the spoiler hinge line on the upper surface of an F-14 outer wing panel. Boundary-layer and static-pressure data will be measured on this design during the supporting wind-tunnel and flight tests. These data will then be analyzed and used to infer the relationship between crossflow and Tollmein-Schlichting disturbances on laminar boundary-layer transition. A wing was designed computationally for a corporate transport aircraft in the second program. The resulting wing design generated favorable pressure gradients from the leading edge aft to the mid-chord on both upper and lower surfaces at the cruise design point. Detailed descriptions of the computational design approach are presented along with the various constraints imposed on each of the designs. Wing surface pressure distributions, which support the design objective and were derived from transonic three-dimensional analyses codes, are also presented. Current status of each of the research programs is included in the summary.

Waggoner, Edgar G.↗
DOE OSTI2026

Computationally designed coiled coil ‘bundlemers’ as model colloidal nanoparticles for solution assembly and materials design (Final Report)

As a collaborative team at the University of Delaware and the University of Pennsylvania, Kloxin, Pochan and Saven designed new biomimetic nanomaterials de novo, leveraging a variety of complementary areas of expertise: computational design of biopolymers (Saven at the University of Pennsylvania), and synthesis and characterization (Kloxin and Pochan at the University of Delaware). Overall activities included: sequence-specific peptide synthesis; covalent crosslinking; noncovalent assembly; site-specific functionalization; and nanostructural characterization using electron microscopy and solution-phase (x-ray and neutron) scattering. Using natural and non-natural amino acids, the team created modular, functional peptide building blocks for elaboration of new nanostructured materials. Ultimately, the development of robust peptide-based, building blocks provides tools for researchers to readily produce complex nanomaterial structures in a wide range of applications. The project had three, interconnecting goals in an effort to provide the broader scientific community with a new peptide-based paradigm for materials design and characterization. First, we further developed the coiled-coil bundle-based toolbox (otherwise known as the ‘bundlemer’ toolbox) via computational design with experimental bundle assembly verification. Second, we developed new uses of covalent interactions, in addition to desired physical (noncovalent) interactions, to assemble bundlemers into 1-D polymer chains with targeted chain rigidity, length, and dispersity. Thirds, we used the above designs to experimentally realize (physical or covalent) polymers to target the creation of liquid crystals or to realize interparticle assembly into nanoporous lattices. The close integration of the three groups was instrumental in success of the biomolecular materials design, formation, and understanding for future designs.

36 MATERIALS SCIENCE↗