16th International Conference on the Modelling of Casting, Welding, and Advanced Solidification Processes

PrefaceThe 16th International Conference on the Modelling of Casting, Welding, and Advanced Solidification Processes (MCWASP XVI) was held from June 18 to 23, 2023, in Banff, Canada, at the Banff Centre for Arts and Creativity. Founded in 1933, the Centre in Treaty 7 Territory within Banff National Park—Canada's first National Park—is a learning organization built upon an extraordinary legacy of excellence in artistic and creative development. The "all-inclusive” nature of the conference and the remote setting meant that participants dined, attended oral and poster presentations, and participated in social activities as a group, fostering outstanding opportunities for networking.Given that the MCWASP community had not met in person since 2015 in Japan (the 2020 edition of MCWASP was virtual owing to COVID-19), the 2023 conference provided the opportunity to renew old friendships and make new ones as well as discuss the science of solidification and related processes—all within the backdrop of the beautiful Canadian Rocky Mountains.The technical program comprised more than 70 oral and poster presentations. In addition to content related to modelling of casting, welding, and advanced solidification processes, keynotes were invited to talk about related subjects (artificial intelligence/machine learning, and permeability modelling in shale rock) as well as the rich diversity of fossils, especially dinosaurs, found in Alberta.The oral technical program was organized with as a single session (i.e., no concurrent presentations). It featured all aspects of solidification modelling, including solidification process technologies (continuous and semi-continuous casting, shape casting, additive manufacturing, and welding), coupled multi-physics simulations, defect formation, fluid flow, micro- and macro-structure formation, numerical methods, and related experimentation, especially in-situ observation of solidification.The four-day technical program was spread over five days to give participants the opportunity to explore the stunning Canadian Rocky Mountains.In these proceedings, the papers are organized by major theme. The dominant topics are Additive Manufacturing and Welding and Microstructure Formation, followed by Continuous Casting – Shape Casting, Heat Transfer and Fluid Flow, Alloy Segregation, Defects, Imaging of Solidification, Thermomechanics, and Materials Properties. In these themes, the authors report advances in numerical modelling techniques, new scientific and process developments in solidification, and related in-situ experimentation.Although significant progress has been made over these past 16 MCWASP conferences covering 43 years, it is clear that the complexity of advanced solidification phenomena as related to conventional and emerging manufacturing technologies still attracts a great deal of scientific and industrial interest to support technological innovation.André PhillionBanff, Canada, June 2023MCWASP XVI 2023List of Peer Reviewers, Sponsors, MCWASP XVI Organizers, International Scientific Committee are available in this Pdf.

Immune escape facilitation by mutations of epitope residues in RdRp of SARS-CoV-2.

Mutations drive viral evolution and genome variability that causes viruses to escape host immunity and to develop drug resistance. SARS-CoV-2 has considerably higher mutation rate. SARS-CoV-2 possesses a RNA dependent RNA polymerase (RdRp) which helps to replicate its genome. The mutation P323L in RdRp is associated with the loss of a particular epitope (321-327) from this protein. We consider the effects of mutations in some of the epitope region including the naturally occurring mutation P323L on the structure of the epitope and their interface with paratope using all-atom molecular dynamics (MD) simulation studies. We observe that the mutations cause conformational changes in the epitope region by opening up the region associated with increase in the radius of gyration and intramolecular hydrogen bonds, making the region less accessible. Moreover, we study the conformational stability of the epitope region and epitope:paratope interface under the mutation from the fluctuations in the dihedral angles. We observe that the mutation renders the epitope and the epitope:paratope interface unstable compared to the corresponding wild type ones. Thus, the mutations may help in escaping antibody mediated immunity of the hostCommunicated by Ramaswamy H. Sarma.

Atomic-level thermodynamics analysis of the binding free energy of SARS-CoV-2 neutralizing antibodies.

Understanding how protein-protein binding affinity is determined from molecular interactions at the interface is essential in developing protein therapeutics such as antibodies, but this has not yet been fully achieved. Among the major difficulties are the facts that it is generally difficult to decompose thermodynamic quantities into contributions from individual molecular interactions and that the solvent effect-dehydration penalty-must also be taken into consideration for every contact formation at the binding interface. Here, we present an atomic-level thermodynamics analysis that overcomes these difficulties and illustrate its utility through application to SARS-CoV-2 neutralizing antibodies. Our analysis is based on the direct interaction energy computed from simulated antibody-protein complex structures and on the decomposition of solvation free energy change upon complex formation. We find that the formation of a single contact such as a hydrogen bond at the interface barely contributes to binding free energy due to the dehydration penalty. On the other hand, the simultaneous formation of multiple contacts between two interface residues favorably contributes to binding affinity. This is because the dehydration penalty is significantly alleviated: the total penalty for multiple contacts is smaller than a sum of what would be expected for individual dehydrations of those contacts. Our results thus provide a new perspective for designing protein therapeutics of improved binding affinity.

A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO-LUMO, MEPs/ESPs and thermodynamic properties.

The density functional theory calculation has been carried out for the analysis of 5-chlorouracil using DFT/Gaussian 09 with GAR2PED. Recorded experimental spectra for Raman and IR of 5-chlorouracil have been analyzed all fundamental vibrational modes using the outcome results of DFT at 6-311++G** of Gaussian 09 calculations and the GaussView 5.09. To help the analysis of vibrational modes, GAR2PED program has been used in the calculation of PEDs. The charge transfer properties of 5-chlorouracil have been analyzed using HOMO and LUMO level energy analysis. HOMO and LUMO energy gap study supports the charge transfer possibility in molecule. These have been made to study for reactivity and stability of heterocyclic molecules for the analysis of antiviral drugs against the new corona virus: COVID-19. Here, the smaller energy gap of 5-chlorouracil is more responsible for charge transfer interaction in the heterocyclic drug molecules and a reason of more bioactivity. The electron density mapping within molecular electrostatic potential plot and electrostatic potential plotting within iso-surface plot have been evaluated the charge distribution concept in the molecule as the nucleophilic reactions and electrophilic sites. These computations have been used to produce the molecular charges, structure and thermodynamic functions of biomolecule. This study has been made to all internal modes of chloro group substituent at pyrimidine ring of C5 atom. The splitting of frequencies has arisen in the two species for the normal distribution modes.

BORON-HYDROGEN MATERIALS TOWARDS DECARBONISATION

Boron-hydrogen (B-H) materials are used as hydrogen and heat sources, due to their reducing potential. It has been shown again with the COVID-19 pandemic that greenhouse gas activities are anthropogenic in origin. In particular, the conversion of carbon dioxide (CO2) into valuable chemicals has an important place in the fight against the climate crisis. The conversion of anthropogenic CO2 into valuable chemicals has important implications for a habitable world. In many studies in the literature, boron hydrides have been used to produce, hydrogen and convert carbon dioxide into valuable chemicals. Formic acid and methanol obtained by hydrogenation can be seen as the clean energy movement of the future with its value in hydrogen storage. The type of valuable chemicals that will be formed by the hydrogenation of CO2 is directly related to the method to be followed. The type of catalyst used, or how much hydrogen molecule interacts with CO2, determines the valuable chemical that will form. Disturbances in the thermodynamics of the hydrogenation of CO2 have been tried to be eliminated by various types of catalysts and necessary condition optimizations. Many catalysts and methods developed for the hydrogenation of CO2 were examined. This study discusses the use of B-H materials via catalytic conversion of CO2 into valuable chemicals in terms of critical factors such as reaction conditions, selection of catalyst, and solvent. © 2022 Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2. All rights reserved.

Theoretical studies, spectroscopic investigation, molecular docking, molecular dynamics and MMGBSA calculations with 2‐hydrazinoquinoline

• Spectral and theoretical characterization of 2-Hydrazinoquinoline. • Studies on Vibrational analysis, MEP surface, ELF diagram, NBO and NHO analysis. • Exploration of Fukui functions, Thermodynamic Properties and Hirshfield surface. • TD-DFT for UV–Vis studies along with FMO analysis. • ADME properties prediction and Molecular Docking with four different targets. • 200ns Molecular Dynamics Simulation followed by MMGBSA calculation. We report a comprehensive account on the theoretical and spectroscopic study of 2-hydrazinoquinoline. Computational studies have been performed using density functional theory (DFT) via B3LYP functional and 6-311++G (d,p) basis set. The theoretically predicted spectra showed good agreement with the experimentally obtained IR, NMR and UV spectra. TD-DFT provided information regarding the electronic transition probabilities. Calculation of the energy and structures of the FMO helped in understanding the stability, reactivity and other vital molecular properties. The NBO analysis afforded the insights on the various donor–acceptor interactions at the orbital level, that are responsible for stabilizing the molecule. The distribution of electron density across the molecule was studied using molecular electrostatic potential (MEP). The ELF studies were used to identify the electronic localization within the molecule. The pharmaco-kinetic properties along with the drug-likeness was analyzed as a part of understanding the therapeutic potential of the molecule. Molecular docking studies with four macromolecular targets (COVID-19 viral main protease, FABG4 enzyme, Cruzain and RIP2 Kinase) revealed reasonably good binding affinities. The stability of the best two docked-complexes were investigated using 200ns molecular dynamics simulation followed by effective free energy calculation using MMGBSA. [Display omitted] [ FROM AUTHOR]

Thermotropic effects of PEGylated lipids on the stability of HPPH-encapsulated lipid nanoparticles (LNP).

In this work, we demonstrate the enhanced thermal and steric stability of lipid-based formulations in the presence of encapsulated HPPH that have demonstrated potential cancer applications in previously presented in vivo studies. Differential scanning calorimeter (DSC) was used to study the phase transitions, and domain formations, and to qualify the thermodynamic properties associated with change in lipid bilayer behavior due to the presence of PEGylated at varying concentrations and sizes, and the encapsulated HPPH molecules. Thermal instability was quantified by dramatic changes in calculated enthalpy, and the shape of the melting peak or calculated half width of melting peak. This systematic study focused on understanding the effects of varying molecular mass and concentrations of PEG polymers in the photopolymerizable lipid DC8, 9PC lipid bilayer matrix for four weeks at room temperature of 25 °C. The major findings include increased thermal stability of the lipid bilayer due to the presence of PEG-2 K and the HPPH that resulted from the van der Waals forces between various molecular species, and the change in bilayer curvature confirmed via mathematical correlations. It is demonstrated that the encapsulation of therapeutics in lipid formulations can alter their overall thermal behavior, and therefore, it is imperative to consider calorimetric effects while designing lipid-based vaccines. The presented research methodologies and findings presented can predict the stability of lipid-based vaccines that are under development such as COVID-19 during their storage, transport, and distribution.

Insight into Oncogenic Viral Pathways as Drivers of Viral Cancers: Implication for Effective Therapy.

As per a recent study conducted by the WHO, 15.4% of all cancers are caused by infectious agents of various categories, and more than 10% of them are attributed to viruses. The emergence of COVID-19 has once again diverted the scientific community's attention toward viral diseases. Some researchers have postulated that SARS-CoV-2 will add its name to the growing list of oncogenic viruses in the long run. However, owing to the complexities in carcinogenesis of viral origin, researchers across the world are struggling to identify the common thread that runs across different oncogenic viruses. Classical pathways of viral oncogenesis have identified oncogenic mediators in oncogenic viruses, but these mediators have been reported to act on diverse cellular and multiple omics pathways. In addition to viral mediators of carcinogenesis, researchers have identified various host factors responsible for viral carcinogenesis. Henceforth owing to viral and host complexities in viral carcinogenesis, a singular mechanistic pathway remains yet to be established; hence there is an urgent need to integrate concepts from system biology, cancer microenvironment, evolutionary perspective, and thermodynamics to understand the role of viruses as drivers of cancer. In the present manuscript, we provide a holistic view of the pathogenic pathways involved in viral oncogenesis with special emphasis on alteration in the tumor microenvironment, genomic alteration, biological entropy, evolutionary selection, and host determinants involved in the pathogenesis of viral tumor genesis. These concepts can provide important insight into viral cancers, which can have an important implication for developing novel, effective, and personalized therapeutic options for treating viral cancers.