Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design

In this computational work a hybrid quantum mechanics/molecular mechanics approach, the MD-PMM approach, is used to investigate the proton transfer reaction that activates the catalytic activity of SARS-CoV-2 main protease. The proton transfer thermodynamics is investigated for the apo ensyme (i.e., without any bound substrate or inhibitor) and in the presence of a inhibitor, N3, which was previously shown to covalently bind SARS-CoV-2 main protease.

Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design

In this computational work a hybrid quantum mechanics/molecular mechanics approach, the MD-PMM approach, is used to investigate the proton transfer reaction that activates the catalytic activity of SARS-CoV-2 main protease. The proton transfer thermodynamics is investigated for the apo ensyme (i.e., without any bound substrate or inhibitor) and in the presence of a inhibitor, N3, which was previously shown to covalently bind SARS-CoV-2 main protease.

Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design

In this computational work a hybrid quantum mechanics/molecular mechanics approach, the MD-PMM approach, is used to investigate the proton transfer reaction that activates the catalytic activity of SARS-CoV-2 main protease. The proton transfer thermodynamics is investigated for the apo ensyme (i.e., without any bound substrate or inhibitor) and in the presence of a inhibitor, N3, which was previously shown to covalently bind SARS-CoV-2 main protease.

Numerical study on a new design of solid-fuel ramjet combustor with swirl flow

A new design of solid-fuel ramjet is proposed and examined numerically in this paper. Multi-physics coupling code is developed using FORTRAN and parallel computing to solve the problems of multi-physics coupling of fluid mechanics, solid pyrolysis, heat transfer, thermodynamics, and chemical kinetics. Simulations are carried out for the proposed design then the results are compared with the classic design of the solid-fuel ramjet. It is found that the proposed design has improved the regression rate significantly; besides, the amount of released solid fuel is increased for the same size. A new flame has been observed inside the combustion chamber of the proposed design then the two flamed were emerged in the afterburning chamber.

Thermodynamics of heating

Heat transfer is a mature science, and so is thermodynamics. They are almost 200 years old having developed largely independently until the 1980s. Maturity comes from the usefulness and success of the thermal sciences. This review uses the thermodynamics of heat transfer to focus on aspects that are usually not discussed in physics: performance, purpose, function, objective and direction of evolutionary design. The article illustrates the unity of the thermal sciences discipline (heat transfer +thermodynamics + constructal law), and uses the opportunity to correct a few recent interpretations of the thermodynamics of heat transfer regarding dissipative engines and energy storage.