Results 1 to 10 of about 14,571 (201)

Conformational dynamics and binding free energy analyses unveil a stable flavonoid inhibitor of dengue virus NS5 polymerase [PDF]

Scientific Reports
The persistent global spread of dengue virus (DENV) necessitates the identification of novel antiviral therapeutics. The RNA-dependent RNA polymerase (RdRp) domain of the non-structural protein 5 (NS5) is a validated target for therapy due to its ...
Isra M. Alsaady, Hattan S. Gattan, Salma M. Aljahdali, Mohammed H. Alruhaili, Vivek Dhar Dwivedi, Esam I. Azhar   +5 more
doaj   +2 more sources

A compact model of Escherichia coli core and biosynthetic metabolism. [PDF]

PLoS Computational Biology
Metabolic models condense biochemical knowledge about organisms in a structured and standardised way. As large-scale network reconstructions are readily available for many organisms, genome-scale models are being widely used among modellers and engineers.
Marco Corrao, Hai He, Wolfram Liebermeister, Elad Noor, Arren Bar-Even   +4 more
doaj   +2 more sources

THEREDA – Thermodynamic Reference Database [PDF]

Safety of Nuclear Waste Disposal, 2021
Abstract. Part of the process to ensure the safety of radioactive waste disposal is the predictive modeling of the solubility of all relevant toxic components in a complex aqueous solution. To ensure the reliability of thermodynamic equilibrium modeling as well as to facilitate the comparison of such calculations done by different institutions, it is ...
Moog, H. C., Scharge, T., Seher, H., Bok, F., Brendler, V., Richter, A., Wissmeier, L., Altmaier, M., Gaona, X., Cevirim-Papaioannou, N., Freyer, D., Pannach, M., Sohr, J., Voigt, W.   +13 more
openaire   +9 more sources

Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation [PDF]

Atmospheric Chemistry and Physics, 2022
Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and
H. Yin, J. Dou, L. Klein, U. K. Krieger, A. Bain, B. J. Wallace, T. C. Preston, T. C. Preston, A. Zuend   +8 more
doaj   +1 more source

THEREDA – Thermodynamic Reference Database

Safety of Nuclear Waste Disposal, 2023
Abstract. Part of the process to ensure the safety of radioactive waste disposal is the predictive modeling of the solubility of all relevant toxic components in a complex aqueous solution. To ensure the reliability of thermodynamic equilibrium modeling and to facilitate the comparison of such calculations done by different institutions, it is ...
Moog, H. C., Scharge, T., Seher, H., Bok, F., Brendler, V., Richter, A., Wissmeier, L., Henneberg, M., Altmaier, M., Gaona, X., Cevirim-Papaioannou, N., Freyer, D., Pannach, M., Sohr, J., Voigt, W.   +14 more
openaire   +3 more sources

Thermoeconomic Analysis of Organic Rankine Cycle From Napier Grass Biomass

Acta Technologica Agriculturae, 2023
The organic Rankine cycle (ORC) power plant is derived from a centrifugal chiller air conditioning system as an alternative to a diesel replacement modular power plant due to its low cost compared to ORC’s manufacture.
Permana Diki Ismail, Rusirawan Dani, Farkas István   +2 more
doaj   +1 more source

Improved AIOMFAC model parameterisation of the temperature dependence of activity coefficients for aqueous organic mixtures [PDF]

Atmospheric Chemistry and Physics, 2015
This study presents a new, improved parameterisation of the temperature dependence of activity coefficients in the AIOMFAC (Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients) model applicable for aqueous as well as water ...
G. Ganbavale, A. Zuend, C. Marcolli, T. Peter   +3 more
doaj   +1 more source

Thermodynamic Database for Mg Alloys—Progress in Multicomponent Modeling

Metals, 2012
Progress in systematic development of a thermodynamic database for Mg alloys with 21 components is reported. Models for multicomponent alloys are built in a methodical approach from quantitative descriptions of unary, binary and ternary subsystems. For a
Joachim Gröbner, Rainer Schmid-Fetzer
doaj   +1 more source

Investigation and Analysis of R463A as an Alternative Refrigerant to R404A with Lower Global Warming Potential

Energies, 2020
This research presents the development of R463A refrigerant, a nonflammable refrigerant that was retrofitted to replace R404A. R463A is primarily composed of hydrofluorocarbons/hydrocarbons/carbon dioxide (HFCs/HCs/CO2), and has global-warming potential (
Piyanut Saengsikhiao, Juntakan Taweekun, Kittinan Maliwan, Somchai Sae-ung, Thanansak Theppaya   +4 more
doaj   +1 more source

Possibilities of cloud educational technologies in the study of physical chemistry

CTE Workshop Proceedings, 2013
Opening of Mathcad Calculation Server (MCS) (http://www.vpu.ru/mas) at the Moscow Power Engineering Institute made it possible to create and implement an interactive reference book of physico-chemical quantities and thermodynamic database (http://twt ...
D. G. Naryshkin
doaj   +1 more source