With molecular energy being an integral element to the study of molecules and molecular interactions, computational methods to determine molecular energy are used for the preservation of time and resources. However, these computational methods have high demand for computer resources, limiting their widespread feasibility. The authors of this study employed machine learning to address this disadvantage, utilizing neural networks trained on different representations of molecules to predict molecular properties without the requirement of computationally-intensive processing. In their findings, the authors determined the Feedforward Neural Network, trained by two separate models, as capable of predicting molecular energy with limited prediction error.
Metal-organic frameworks (MOFs) are promising new nanomaterials for use in the fight against climate change that can efficiently capture and convert CO2 to other useful carbon products. This research used computational models to determine the reaction conditions under which MOFs can more efficiently capture and convert CO2. In a cost-efficient manner, this analysis tested the hypothesis that pressure and temperature affect the efficacy of carbon capture and conversion, and contribute to understanding the optimal conditions for MOF performance to improve the use of MOFs for controlling greenhouse CO2 emissions.
It's time-consuming to complete the calculations that are used to study nuclear reactions and energy. To uncover which computational chemistry tools are useful for this challenge, Pan, Vaiyakarnam, Li, and McMahan investigated whether the Python-based Simulations of Chemistry Framework’s Hartree-Fock (PySCF) method is an efficient and accurate way to assess alkane molecules.
Current drug discovery processes can cost billions of dollars and usually take five to ten years. People have been researching and implementing various computational approaches to search for molecules and compounds from the chemical space, which can be on the order of 1060 molecules. One solution involves deep generative models, which are artificial intelligence models that learn from nonlinear data by modeling the probability distribution of chemical structures and creating similar data points from the trends it identifies. Aiming for faster runtime and greater robustness when analyzing high-dimensional data, we designed and implemented a Hybrid Quantum-Classical Generative Adversarial Network (QGAN) to synthesize molecules.
Here, recognizing the important role of bacterial biofilms in many life-threatening chronic infections, the authors investigated the effectiveness of a combination treatment on biofilms composed of up to three different common species within the lungs of cystic fibrosis patients with computational analysis. They found that a triple cocktail therapy targeting three different signaling pathways has significant potential as both a treatment and prophylaxis.
The advent of quantum computing will pose a substantial threat to the security of classical cryptographic methods, which could become vulnerable to quantum-based attacks. In response to this impending challenge, the field of post-quantum cryptography has emerged, aiming to develop algorithms that can withstand the computational power of quantum computers. This study addressed the pressing concern of classical cryptographic methods becoming vulnerable to quantum-based attacks due to the rise of quantum computing. The emergence of post-quantum cryptography has led to the development of new resistant algorithms. Our research focused on four quantum-resistant algorithms endorsed by America’s National Institute of Standards and Technology (NIST) in 2022: CRYSTALS-Kyber, CRYSTALS-Dilithium, FALCON, and SPHINCS+. This study evaluated the security, performance, and comparative attributes of the four algorithms, considering factors such as key size, encryption/decryption speed, and complexity. Comparative analyses against each other and existing quantum-resistant algorithms provided insights into the strengths and weaknesses of each program. This research explored potential applications and future directions in the realm of quantum-resistant cryptography. Our findings concluded that the NIST algorithms were substantially more effective and efficient compared to classical cryptographic algorithms. Ultimately, this work underscored the need to adapt cryptographic techniques in the face of advancing quantum computing capabilities, offering valuable insights for researchers and practitioners in the field. Implementing NIST-endorsed quantum-resistant algorithms substantially reduced the vulnerability of cryptographic systems to quantum-based attacks compared to classical cryptographic methods.
The energy of an atom is extremely useful in nuclear physics and reaction mechanism pathway determination but is challenging to compute. This work aimed to synthesize regression models for Pople Gaussian expansions of Slater-type Orbitals (STO-nG) atomic energy vs. atomic number scatter plots to allow for easy approximation of atomic energies without using computational chemistry methods. The data indicated that of the regressions, sinusoidal regressions most aptly modeled the scatter plots.
Plant diseases can cause up to 50% crop yield loss for the popular tomato plant. A mobile device-based method to identify diseases from photos of symptomatic leaves via computer vision can be more effective due to its convenience and accessibility. To enable a practical mobile solution, a “shallow” convolutional neural networks (CNNs) with few layers, and thus low computational requirement but with high accuracy similar to the deep CNNs is needed. In this work, we explored if such a model was possible.
Here, based on the identification of androgapholide as a potential therapeutic treatment against cancer, Alzheimer's disease, diabetes, and multiple sclerosis, due to its ability to inhibit a signaling pathway in immune system function, the authors sought ways to optimize the natural product human systems by manipulating its chemical structure. Through the semisynthesis of a natural product along with computational studies, the authors developed an understanding of the kinetic mechanisms of andrographolide and semisynthetic analogs in the context of Michael additions.
Engineered bacteria that degrade oil are currently being considered as a safe option for the treatment of oil spills. For this approach to be successful, the bacteria must effectively express oil-degrading genes they uptake as part of an external genoming vehicle called a "plasmid". Using a computational approach, the authors investigate plasmid-bacterium compatibility to find pairs that ensure high levels of gene expression.
