Search results for "Free energies"
showing 4 items of 14 documents
DFT study of the interaction free energy of p–p complexes of fullerenes with buckybowls and viologen dimers
2011
We present a theoretical investigation, by means of DFT protocols, of the complexation thermodynamics of (i) complexes of C70 and C60 fullerenes with bowl-shaped hexabenzocoronene derivatives and (ii) complexes of C60 with viologen dimers. The recent functionals of the M06 family, accounting for p-p interactions to a good level of approximation, have been used to calculate the interaction free energies. For the former complexes, the good agreement between the calculated results and the experimental data confirms the reliability of the protocol used. On these grounds, we then checked the stability of a series of complexes of C60 with some viologen dimers, 1BPnBP1 (n = 6-9), where two N-methy…
Are Heme-Dependent Enzymes Always Using a Redox Mechanism? A Theoretical Study of the Kemp Elimination Catalyzed by a Promiscuous Aldoxime Dehydratase
2020
The design of biocatalysts is a goal to improve the rate, selectivity and environmental friendship of chemical processes in biotechnology. In this regard, the use of computational techniques has provided valuable assistance in the design of enzymes with remarkable catalytic activity. In this paper, hybrid QM/MM simulations have allowed getting an insight into the mechanism of a promiscuous aldoxime dehydratase (OxdA) for the Kemp elimination. We first demonstrate that, based on the use of linear response approximation (LRA) methods, the lowest energy electronic state of the benzisoxazole placed in the active sit of OxdA corresponds to a singlet state, being the triplet and the quintet state…
The phase coexistence method to obtain surface free energies and nucleation barriers: a brief review
2018
A recently developed method where one analyses the finite size effects associated with liquid–solid phase equilibria including vapour–crystal coexistence is briefly reviewed. It is shown that the e...
Quenched and annealed free energies
1984
This paper gives a simple exposition of the Nishimori method to solve certain quenched, random bond spin-glass models. It allows a transparent physical interpretation in terms of annealed systems. As an application a special solution of the Sherrington-Kirkpatrick model with a discrete probability distribution is obtained and shown to agree with the solution for the Gaussian case. This substantiates the claim that the averaged free energy does not depend on the details of the probability distribution Expose simple de la methode de Nishimori pour resoudre certains modeles de verres de spin avec interactions aleatoires. Interpretation transparente en termes de systemes recuits. Presentation d…