Using Gaussian 03, software the thermodynamic functions such as Gibbs free energy, G, Enthalpy, H, and Entropy, S, of Alanine and Valine amino acids were theoretically studied at different solvents. First, the Density Functional Theory (B3LYP) level with 3-21G, 6-31G and 6-31+G basis sets were employed to optimization of isolated Alanine and Valine amino acids in the gas phase. Moreover, Vib...

Soft matter systems, typically consisting of mesoscopic particles in a microscopic solvent, can form a surprisingly rich variety of solid, ordered structures at low temperature. A reliable prediction which solid phases will appear for given particle interactions under certain thermodynamic conditions has been considered a major problem in (soft) condensed matter physics for several decades. In ...

The optimization of antibodies is a desirable goal towards the development of better therapeutic strategies. The antibody 11K2 was previously developed as a therapeutic tool for inflammatory diseases, and displays very high affinity (4.6 pM) for its antigen the chemokine MCP-1 (monocyte chemo-attractant protein-1). We have employed a virtual library of mutations of 11K2 to identify antibody var...

Graph Machine Based-QSAR Approach for Modeling Thermodynamic Properties of Amines: Application to CO2 Capture in Postcombustion — Amine scrubbing is usually considered as the most efficient technology for CO2 mitigation through postcombustion Carbon Capture and Storage (CCS). However, optimization of the amine structure to improve the solvent properties requires to sample a large number of poss...

Tetrahydrobenzo[b]pyran derivatives 1 were utilized for the synthesis of several new pyrano[2,3-d]pyrimidine derivatives 2. Compound 2 was obtained in the presence of Ac2O/H2SO4 (as a catalyst) and was confirmed by spectroscopic data such as IR, 1H NMR and 13C NMR. Ab initio calculation was carried out to study geometric optimization, t...

Model choice plays an increasingly important role in Statistics. From a Bayesian perspective a crucial goal is to compute the marginal likelihood of the data for a given model. This however is typically a difficult task since it amounts to integrating over all model parameters. The aim of this paper is to illustrate how this may be achieved using ideas from thermodynamic integration or path sam...

Stable operation of photosynthesis is based on the establishment of local equilibria of metabolites in the Calvin cycle. This concerns especially equilibration of stromal contents of adenylates and pyridine nucleotides and buffering of CO₂ concentration to prevent its depletion at the sites of Rubisco. Thermodynamic buffering that controls the homeostatic flux in the Calvin cycle is achieved by...

Michel Feidt 1, Monica Costea 2,*, Stoian Petrescu 2 and Camelia Stanciu 2 1 Laboratoire d'Énergétique et de Mécanique Théorique et Appliquée, UMR 7563, Université de Lorraine, 2, avenue de la Forêt de Haye, Vandoeuvre-lès-Nancy 54518, France; [email protected] 2 Department of Engineering Thermodynamics, University Politehnica of Bucharest, Splaiul Independentei 313, Bucharest 06004...

In this study, the method of entropy generation minimization (i.e., design aimed at facilitating both heat, mass and fluid flows) is used to improve the evaporator geometry (aspect ratio and fin density) considering the irreversibilities produced by the heat and mass transfer, and viscous flow processes. A fully algebraic semi-empirical model was put forward to simulate the thermal-hydraulic be...