Engineering topics

Murray, William

Publications and source records attributed to Murray, William.

3 records

DOE OSTI2025

Dynamic allostery in the peptide/MHC complex enables TCR neoantigen selectivity

Abstract The inherent antigen cross-reactivity of the T cell receptor (TCR) is balanced by high specificity. Surprisingly, TCR specificity often manifests in ways not easily interpreted from static structures. Here we show that TCR discrimination between an HLA-A*03:01 (HLA-A3)-restricted public neoantigen and its wild-type (WT) counterpart emerges from distinct motions within the HLA-A3 peptide binding groove that vary with the identity of the peptide’s first primary anchor. These motions create a dynamic gate that, in the presence of the WT peptide, impedes a large conformational change required for TCR binding. The neoantigen is insusceptible to this limiting dynamic, and, with the gate open, upon TCR binding the central tryptophan can transit underneath the peptide backbone to the opposing side of the HLA-A3 peptide binding groove. Our findings thus reveal a novel mechanism driving TCR specificity for a cancer neoantigen that is rooted in the dynamic and allosteric nature of peptide/MHC-I binding grooves, with implications for resolving long-standing and often confounding questions about T cell specificity.

Science & Technology - Other Topics↗

DOE OSTI2023

Spatial Control of Substitutional Dopants in Hexagonal Monolayer WS 2 : The Effect of Edge Termination

The ability to control the density and spatial distribution of substitutional dopants in semiconductors is crucial for achieving desired physicochemical properties. Substitutional doping with adjustable doping levels has been previously demonstrated in 2D transition metal dichalcogenides (TMDs); however, the spatial control of dopant distribution remains an open field. In this work, edge termination is demonstrated as an important characteristic of 2D TMD monocrystals that affects the distribution of substitutional dopants. Particularly, in chemical vapor deposition (CVD)-grown monolayer WS 2 , it is found that a higher density of transition metal dopants is always incorporated in sulfur-terminated domains when compared to tungsten-terminated domains. Here two representative examples demonstrate this spatial distribution control, including hexagonal iron- and vanadium-doped WS 2 monolayers. Density functional theory (DFT) calculations are further performed, indicating that the edge-dependent dopant distribution is due to a strong binding of tungsten atoms at tungsten-zigzag edges, resulting in the formation of open sites at sulfur-zigzag edges that enable preferential dopant incorporation. Based on these results, it is envisioned that edge termination in crystalline TMD monolayers can be utilized as a novel and effective knob for engineering the spatial distribution of substitutional dopants, leading to in-plane hetero-/multi-junctions that display fascinating electronic, optoelectronic, and magnetic properties.

2D transition metal dichalcogenides↗

NASA NTRS2012

An "Inefficient Fin" Non-Dimensional Parameter to Measure Gas Temperatures Efficiently

A gas containment vessel that is not in thermal equilibrium with the bulk gas can affect its temperature measurement. The physical nature of many gas dynamics experiments often makes the accurate measurement of temperature a challenge. The environment itself typically requires that the thermocouple be sheathed, both to protect the wires and hot junction of the instrument from their environment, and to provide a smooth, rigid surface for pressure sealing of the enclosure. However, that enclosure may also be much colder than the gas to be sensed, or vice-versa. Either way, the effect of such gradients is to potentially skew the temperature measurements themselves, since heat may then be conducted by the instrument. Thermocouple designers traditionally address this problem by insulating the sheath from the thermocouple leads and hot junction as much as possible. The thermocouple leads are typically packed in a ceramic powder inside the sheath, protecting them somewhat from temperature gradients along the sheath, but there is no effective mechanism to shield the sheath from the enclosure body itself. Standard practice dictates that thermocouples be used in installations that do not present large thermal gradients along the probe. If this conduction dominates heat transfer near the tip of the probe, then temperature measurements may be expected to be skewed. While the same problem may be experienced in the measurement of temperature at various points within a solid in a gradient, it tends to be aggravated in the measurements of gas temperature, since heat transfer dependent on convection is often less efficient than conduction along the thermocouple. The proposed solution is an inefficient fin thermocouple probe. Conventional wisdom suggests that in many experiments where gas flows through an enclosure (e.g., flow in pipe, manifold, nozzle, etc.), the thermocouple be introduced flush to the surface, so as not to interfere with the flow. In practice, however, many such experiments take place where the flow is already turbulent, so that a protruding thermocouple probe has a negligible effect on the flow characteristics. The key question then becomes just how far into the flow should a thermocouple protrude in order to properly sense the gas temperature at that point. Modeling the thermocouple as an "inefficient fin" directly addresses this question. The appropriate assumptions in this case are: one-dimensional conduction along the fin; steady-state, constant, and homogeneous thermal conductivity; negligible radiation; and a uniform, constant heat transfer coefficient over the probe surface. It is noted that the nature of the ceramic-filled probe makes the key assumption of homogeneous thermal conductivity that much more conservative.

Lemieux, Patrick↗