Artificial relativistic molecules.
Ontology highlight
ABSTRACT:
SUBMITTER: Park JW
PROVIDER: S-EPMC7010783 | biostudies-literature |
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:This work presents a proof-of-concept study in artificial-intelligence-assisted (AI-assisted) chemistry where a machine-learning-based molecule generator is coupled with density functional theory (DFT) calculations, synthesis, and measurement. Although deep-learning-based molecule generators have shown promise, it is unclear to what extent they can be useful in real-world materials development. To assess the reliability of AI-assisted chemistry, we prepared a platform using a molecule generator and a DFT simulator, and attempted to generate novel photofunctional molecules whose lowest excited states lie at desired energetic levels. A 10 day run on the 12-core server discovered 86 potential photofunctional molecules around target lowest excitation levels, designated as 200, 300, 400, 500, and 600 nm. Among the molecules discovered, six were synthesized, and five were confirmed to reproduce DFT predictions in ultraviolet visible absorption measurements. This result shows the potential of AI-assisted chemistry to discover ready-to-synthesize novel molecules with modest computational resources.
| S-EPMC6161049 | biostudies-literature
Project description:Periodic space crystals are well established and widely used in physical sciences. Time crystals have been increasingly explored more recently, where time is disconnected from space. Periodic relativistic spacetime crystals on the other hand need to account for the mixing of space and time in special relativity through Lorentz transformation, and have been listed only in 2D. This work shows that there exists a transformation between the conventional Minkowski spacetime (MS) and what is referred to here as renormalized blended spacetime (RBS); they are shown to be equivalent descriptions of relativistic physics in flat spacetime. There are two elements to this reformulation of MS, namely, blending and renormalization. When observers in two inertial frames adopt each other's clocks as their own, while retaining their original space coordinates, the observers become blended. This process reformulates the Lorentz boosts into Euclidean rotations while retaining the original spacetime hyperbola describing worldlines of constant spacetime length from the origin. By renormalizing the blended coordinates with an appropriate factor that is a function of the relative velocities between the various frames, the hyperbola is transformed into a Euclidean circle. With these two steps, one obtains the RBS coordinates complete with new light lines, but now with a Euclidean construction. One can now enumerate the RBS point and space groups in various dimensions with their mapping to the well known space crystal groups. The RBS point group for flat isotropic RBS spacetime is identified to be that of cylinders in various dimensions: mm2 which is that of a rectangle in 2D, (∞/m)m which is that of a cylinder in 3D, and that of a hypercylinder in 4D. An antisymmetry operation is introduced that can swap between space-like and time-like directions, leading to color spacetime groups. The formalism reveals RBS symmetries that are not readily apparent in the conventional MS formulation. Mathematica script is provided for plotting the MS and RBS geometries discussed in the work.
| S-EPMC8248891 | biostudies-literature
Project description:Quantum confinement has made it possible to detect and manipulate single-electron charge and spin states. The recent focus on two-dimensional (2D) materials has attracted significant interests on possible applications to quantum devices, including detecting and manipulating either single-electron charging behavior or spin and valley degrees of freedom. However, the most popular model systems, consisting of tunable double-quantum-dot molecules, are still extremely difficult to realize in these materials. We show that an artificial molecule can be reversibly formed in atomically thin MoS2 sandwiched in hexagonal boron nitride, with each artificial atom controlled separately by electrostatic gating. The extracted values for coupling energies at different regimes indicate a single-electron transport behavior, with the coupling strength between the quantum dots tuned monotonically. Moreover, in the low-density regime, we observe a decrease of the conductance with magnetic field, suggesting the observation of Coulomb blockade weak anti-localization. Our experiments demonstrate for the first time the realization of an artificial quantum-dot molecule in a gated MoS2 van der Waals heterostructure, which could be used to investigate spin-valley physics. The compatibility with large-scale production, gate controllability, electron-hole bipolarity, and new quantum degrees of freedom in the family of 2D materials opens new possibilities for quantum electronics and its applications.
| S-EPMC5650488 | biostudies-literature
Project description:Generative artificial intelligence offers a fresh view on molecular design. We present the first-time prospective application of a deep learning model for designing new druglike compounds with desired activities. For this purpose, we trained a recurrent neural network to capture the constitution of a large set of known bioactive compounds represented as SMILES strings. By transfer learning, this general model was fine-tuned on recognizing retinoid X and peroxisome proliferator-activated receptor agonists. We synthesized five top-ranking compounds designed by the generative model. Four of the compounds revealed nanomolar to low-micromolar receptor modulatory activity in cell-based assays. Apparently, the computational model intrinsically captured relevant chemical and biological knowledge without the need for explicit rules. The results of this study advocate generative artificial intelligence for prospective de novo molecular design, and demonstrate the potential of these methods for future medicinal chemistry.
| S-EPMC5838524 | biostudies-literature
Project description:The chemical nature and aggregate state of superheavy copernicium (Cn) have been subject of speculation for many years. While strong relativistic effects render Cn chemically inert, which led Pitzer to suggest a noble-gas-like behavior in 1975, Eichler and co-workers in 2008 reported substantial interactions with a gold surface in atom-at-a-time experiments, suggesting a metallic character and a solid aggregate state. Herein, we explore the physicochemical properties of Cn by means of first-principles free-energy calculations, which confirm Pitzer's original hypothesis: With predicted melting and boiling points of 283±11?K and 340±10?K, Cn is indeed a volatile liquid and exhibits a density very similar to that of mercury. However, in stark contrast to mercury and the lighter Group?12 metals, we find bulk Cn to be bound by dispersion and to exhibit a large band gap of 6.4?eV, which is consistent with a noble-gas-like character. This non-group-conforming behavior is eventually traced back to strong scalar-relativistic effects, and in the non-relativistic limit, Cn appears as a common Group?12 metal.
| S-EPMC6916354 | biostudies-literature
Project description:In recent decades, the scientific study of consciousness has significantly increased our understanding of this elusive phenomenon. Yet, despite critical development in our understanding of the functional side of consciousness, we still lack a fundamental theory regarding its phenomenal aspect. There is an "explanatory gap" between our scientific knowledge of functional consciousness and its "subjective," phenomenal aspects, referred to as the "hard problem" of consciousness. The phenomenal aspect of consciousness is the first-person answer to "what it's like" question, and it has thus far proved recalcitrant to direct scientific investigation. Naturalistic dualists argue that it is composed of a primitive, private, non-reductive element of reality that is independent from the functional and physical aspects of consciousness. Illusionists, on the other hand, argue that it is merely a cognitive illusion, and that all that exists are ultimately physical, non-phenomenal properties. We contend that both the dualist and illusionist positions are flawed because they tacitly assume consciousness to be an absolute property that doesn't depend on the observer. We develop a conceptual and a mathematical argument for a relativistic theory of consciousness in which a system either has or doesn't have phenomenal consciousness with respect to some observer. Phenomenal consciousness is neither private nor delusional, just relativistic. In the frame of reference of the cognitive system, it will be observable (first-person perspective) and in other frame of reference it will not (third-person perspective). These two cognitive frames of reference are both correct, just as in the case of an observer that claims to be at rest while another will claim that the observer has constant velocity. Given that consciousness is a relativistic phenomenon, neither observer position can be privileged, as they both describe the same underlying reality. Based on relativistic phenomena in physics we developed a mathematical formalization for consciousness which bridges the explanatory gap and dissolves the hard problem. Given that the first-person cognitive frame of reference also offers legitimate observations on consciousness, we conclude by arguing that philosophers can usefully contribute to the science of consciousness by collaborating with neuroscientists to explore the neural basis of phenomenal structures.
| S-EPMC9255957 | biostudies-literature
Project description:Background/objectivesCheckpoint inhibitors, which generate durable responses in many cancer patients, have revolutionized cancer immunotherapy. However, their therapeutic efficacy is limited, and immune-related adverse events are severe, especially for monoclonal antibody treatment directed against cytotoxic T-lymphocyte-associated protein 4 (CTLA-4), which plays a pivotal role in preventing autoimmunity and fostering anticancer immunity by interacting with the B7 proteins CD80 and CD86. Small molecules impairing the CTLA-4/CD80 interaction have been developed; however, they directly target CD80, not CTLA-4.Subjects/methodsIn this study, we performed artificial intelligence (AI)-powered virtual screening of approximately ten million compounds to identify those targeting CTLA-4. We validated the hits molecules with biochemical, biophysical, immunological, and experimental animal assays.ResultsThe primary hits obtained from the virtual screening were successfully validated in vitro and in vivo. We then optimized lead compounds and obtained inhibitors (inhibitory concentration, 1 micromole) that disrupted the CTLA-4/CD80 interaction without degrading CTLA-4.ConclusionsSeveral compounds inhibited tumor development prophylactically and therapeutically in syngeneic and CTLA-4-humanized mice. Our findings support using AI-based frameworks to design small molecules targeting immune checkpoints for cancer therapy.
| S-EPMC10838660 | biostudies-literature
Project description:The advent of ultrahigh-power femtosecond lasers creates a need for an entirely new class of optical components based on plasmas. The most promising of these are known as plasma mirrors, formed when an intense femtosecond laser ionizes a solid surface. These mirrors specularly reflect the main part of a laser pulse and can be used as active optical elements to manipulate its temporal and spatial properties. Unfortunately, the considerable pressures exerted by the laser can deform the mirror surface, unfavourably affecting the reflected beam and complicating, or even preventing, the use of plasma mirrors at ultrahigh intensities. Here we derive a simple analytical model of the basic physics involved in laser-induced deformation of a plasma mirror. We validate this model numerically and experimentally, and use it to show how such deformation might be mitigated by appropriate control of the laser phase.
| S-EPMC4354293 | biostudies-literature
Project description:A great challenge in the field of quantum cryptography is the design and implementation of optimal quantum key distribution (QKD) scheme. An optimal scheme in terms of security is the so-called relativistic quantum key distribution; it ensures the security of the system by using both quantum phenomena and relativity. However, the existing relativistic schemes have not demonstrated optimality in terms of efficiency and rate (including secret key rate). Here we report two point-to-point relativistic quantum key distribution schemes implemented with weak coherent pulses. Both schemes rely on high-dimensional quantum systems (phase and polarization encodings are utilized for establishing key bits). One of the proposed schemes is a system comprised of two sequentially connected interferometers, as the first (interferometer) controls the behavior of the second one. The other proposed scheme represents a setup of a classic relativistic QKD, but with slight modification. Both of the proposed schemes are characterized with high secret key rate. The latter scheme has the highest secret key rate of all the relativistic QKD protocols. However, the values for the secret key rate are relevant for distances of up to 150 km. The former scheme has lower secret key rate, but longer operating distances (the work could operate at distances of up to 320 km). Those values of rate are obtained without disturbing the security. Secret-key-rate comparison between distinct models is reported. The proposed relativistic models are compared to twin-field QKD protocols. Furthermore, the work proposes a metric for evaluating the optimality of a QKD. It is defined as a ratio between the secret key rate (at a given distance) and the amount of quantum resources (qubits) used in the QKD of concern. It is shown that one of the proposed schemes in this article is the most optimal relativistic key distribution and more optimal than the original twin-field. It is also verified that the proposed schemes excels the original twin-field in terms of secret key rate, but for short distances.
| S-EPMC9470693 | biostudies-literature
Project description:We show, contrary to expectation, that the trajectory predicted by general-relativistic mechanics for a low-speed weak-gravity system is not always well-approximated by the trajectories predicted by special-relativistic and newtonian mechanics for the same parameters and initial conditions. If the system is dissipative, the breakdown of agreement occurs for chaotic trajectories only. If the system is non-dissipative, the breakdown of agreement occurs for chaotic trajectories and non-chaotic trajectories. The agreement breaks down slowly for non-chaotic trajectories but rapidly for chaotic trajectories. When the predictions are different, general-relativistic mechanics must therefore be used, instead of special-relativistic mechanics (newtonian mechanics), to correctly study the dynamics of a weak-gravity system (a low-speed weak-gravity system).
| S-EPMC3334942 | biostudies-literature