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Thermodynamic calculations in biological systems
Biophysical Chemistry, 2005The ability to compute intra- and inter-molecular interactions provides the opportunity to gain a deeper understanding of previously intractable problems in biochemistry and biophysics. This review presents three examples in which molecular dynamics calculations were used to gain insight into the atomic detail underlying important experimental ...
L Mario, Amzel +3 more
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Thermodynamic calculations made easy
Journal of Phase Equilibria, 1993Thermodynamic calculations are used regularly by researchers at universities and in industry to reduce experimental work and to know the equilibrium state. The use of fast computers has supported the development of general software and databases. These fast computers have reached a mature state where almost any type of equilibrium or diagram can be ...
B. Jansson, M. Schalin, B. Sundman
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Modified calculations of hydrocarbon thermodynamic properties
Journal of Computational Chemistry, 2006AbstractA test set of 65 hydrocarbons was examined to elucidate theoretically their thermodynamic properties by performing the density‐functional theory (DFT) and ab initio calculations. All the calculated data were modified using a three‐parameter calibration equation and the least‐squares approach, to determine accurately enthalpies of formation (ΔHf)
Min Hsien, Liu, Cheng, Chen
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Thermodynamic calculation for alloy systems
Metallurgical and Materials Transactions B, 1999The formulas for calculating the activity coefficient, γ i, in the binary system and the activity coefficient of a solute at infinite dilution, γ 0 , as well as interaction parameters, e i
Xueyong Ding, Wenzhong Wang, Peng Fan
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Subthreshold pion production: Thermodynamic calculation
Physical Review C, 1984We use the thermodynamic model to calculate subthreshold pion production seen in recent experiments.
C. Gale, S. Das Gupta
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Calculation of thermodynamic equilibrium properties
Fluid Phase Equilibria, 1992A formalism for calculation of equilibrium properties from a model of the Helmholtz function is presented. A modular approach which enables modification of single features of the model without rewriting the entire computer code is emphasized. The formalism ensures a fully thermodynamic consistent set of relations and leads to efficient code.
J.M. Mollerup, M.L. Michelsen
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Thermodynamic Calculations for Systems Biocatalysis
2015Abstract ‘Systems Biocatalysis’ is a term describing multi-enzyme processes in vitro for the synthesis of chemical products. Unlike in-vivo systems, such an artificial metabolism can be controlled in a highly efficient way in order to achieve a sufficiently favourable conversion for a given target product on the basis of kinetics.
Rohana Abu +2 more
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Calculation of statistical thermodynamic properties
Journal of Chemical Education, 198225. Bits and pieces, 9. A computer program for the calculation of specific heat, entropy, enthalpy, and Gibbs free energy of polyatomic molecules.
P. A. Vicharelli, C. B. Collins
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Thermodynamic calculations on biological molecules
International Journal of Quantum Chemistry, 1988Application of free-energy simulation methods to the calculation of thermodynamic properties for biologically relevant processes will be presented. Attention will be given to the usefulness of thermodynamic methods to explore the accuracy of empirical energy functions.
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THERMODYNAMIC CALCULATION OF n-COMPONENT EUTECTIC MIXTURES
International Journal of Modern Physics C, 2004This paper presents a simple numerical method to calculate the eutectic mixture composition and melting temperature. Using a Newton–Raphson method to solve the nonlinear problem, the calculation is possible for n-component eutectic. We tested this algorithm on inorganic and organic mixtures.
Brunet, L., Caillard, J., André, Pascal
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