Search results for " Freedom"
showing 10 items of 346 documents
Reaction coordinates and transition states in enzymatic catalysis
2017
Enzymatic reactions are complex chemical processes taking place in complex dynamic environments. Theoretical characterization of these reactions requires the determination of the reaction coordinate and the transition state ensemble. This is not an easy task because many degrees of freedom may be involved in principle. We present recent efforts to find good enzymatic reaction coordinates and the implications of these findings in the interpretation of enzymatic efficiency. In particular, we analyze different strategies based on the use of minimum free energy paths and direct localization of the dividing surface on multidimensional free energy surfaces. Another strategy is based on the genera…
Quantifying the limits of transition state theory in enzymatic catalysis
2017
Significance Transition state theory (TST) is the most popular theory to calculate the rates of enzymatic reactions. However, in some cases TST could fail due to the violation of the nonrecrossing hypothesis at the transition state. In the present work we show that even for one of the most controversial enzymatic reactions—the hydride transfer catalyzed by dihydrofolate reductase—the error associated to TST represents only a minor correction to the reaction rate. Moreover, this error is actually larger for the reaction in solution than in the enzymatic active site. Based on this finding and on previous studies we propose an “enzymatic shielding” hypothesis which encompasses various aspects …
An Outline of Morpho-Constructional Analysis
1991
A concept of morpho-constructional analysis is outlined which describes functions of organic features in terms of transformation of energy input into effect output on the strength of physical principles. The dependence of effect outputs on constructional parameters, such as geometrical configurations and material properties, is illustrated in a vector model. It shows that performances of organisms, on principle, can be provided in equivalent manner by different constructional solutions. Options exist in regards to (1) how constructional parameters can be provided by an organism, (2) how particular effects or performances can be produced, and (3) how organizational units can be constrained b…
From Undetectable Equals Untransmittable (U=U) to Breastfeeding: Is the Jump Short?
2022
Background: Vertical transmission of HIV infection may occur during pregnancy, at childbirth or through breastfeeding. Recommendations on the safety of breastfeeding of HIV-infected women on effective antiretroviral treatment are not univocal among international guidelines (WHO 2010, EACS 2017, DHHS 2017), leaving space for variability at the patient’s level. Methods: We collected clinical, laboratory and outcome data from 13 HIV-infected pregnant women who, between March 2017 and June 2021, elected to breastfeed their children against specific medical advice. All mothers were on antiretroviral therapy with darunavir or raltegravir plus emtricitabine/tenofovir disoproxil and remained HIV-RN…
Observaciones sobre una reflexión heterodoxa en los Comentarii de Juan Luis Vives a la Ciudad de Dios de San Agustín
2019
The Patres ecclesiae?s works were a frequent topic of discussion at the time in which many humanists stood against the decadent medieval scholastics. That Juan Luis Vives was part of this tradition is demonstrated in his commentaries on Saint Augustine works. Despite its pedagogical function, the scholia of the Valencian author became quite subjective. In this sense, his ecdotic work or, specially, his «criticisms and censures» can be mentioned. Here, Vives strongly disapproves of the intense political and intellectual turmoil of his epoch. Thus, this article is aimed at describing those annotations in which Vives adopts such an Erasmist point of view to comment Augustine?s De Civitate Dei.…
Interoperacyjność unijnych systemów informacyjnych w zakresie bezpieczeństwa, ochrony granic i zarządzania migracjami
2019
Sprawa operacyjnego sprawdzenia kryptonim „Zakonnik”. inwigilacja ks. Henryka Surmy przez Służbę Bezpieczeństwa w latach 1974-1977
2018
Celem opracowania jest ukazanie na przykładzie jednego z zakonników sposobu postępowania Służby Bezpieczeństwa wobec duchownych, którzy znaleźli się w spektrum zainteresowania tej instytucji, z uwagi na podejrzenie prowadzenia „antypaństwowej” działalności. Tego rodzaju sprawy operacyjnego sprawdzenia zakładane były przez Służbę Bezpieczeństwa PRL bardzo często i miały na celu sprawdzenie doniesień o prowadzeniu przez duchownych działalności uznawanej przez władze komunistyczne za wrogą ustrojowi PRL. Ks. Henryk Surma, nie godząc się na komunistyczne ograniczenia praw człowieka, ani na dążenia władz PRL zmierzające do marginalizacji Kościoła, próbował na własną rękę pozyskać środki na remon…
Kremlin ja kukkaron ehdoilla : journalistiopiskelijoiden käsityksiä journalismin roolista ja etiikasta Venäjällä vuonna 2012
2013
Tämä pro gradu -työ käsittelee journalismia Venäjällä. Tutkielmassa keskitytään erityisesti journalistin yhteiskunnallisen roolin ja journalismietiikan tarkasteluun. Aineistona ovat moskovalaisten journalistiopiskelijoiden teemahaastattelut, jotka on kerätty helmikuussa 2012 Moskovan valtionyliopiston (MGU) journalismin tiedekunnassa. Tutkielman tavoitteena on ollut selvittää, miten journalistiopiskelijat suhtautuvat ammattiinsa Venäjällä: miten tiukka mediakontrolli vaikuttaa heidän ajatteluunsa lehdistönvapaudesta, ja kuinka journalistietiikkaan suhtaudutaan maassa, johon ei ole luotu journalistien itsesääntelyjärjestelmää. Tutkielman tavoitteena on tarjota katsaus median näkökulmasta Ven…
In silicoAntibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach
2015
In the recent times, the race to cope with the increasing multidrug resistance of pathogenic bacteria has lost much of its momentum and health professionals are grasping for solutions to deal with the unprecedented resistance levels. As a result, there is an urgent need for a concerted effort towards the development of new antimicrobial drugs to stay ahead in the fight against the ever adapting bacteria. In the present report, antibacterial classification functions (models) based on the topological molecular computational design-computer aided >rational> drug design (TOMOCOMD-CARDD) atom-based non-stochastic and stochastic bilinear indices are presented. These models were built using the li…
Accurate molecular geometries of the protonated water dimer
2000
The equilibrium geometry of the protonated water dimer, H5O2+, was studied using Moller–Plesset perturbation theory and coupled-cluster theory. Constrained geometry optimizations were carried out for the C2 and Cs symmetric structures within the counterpoise framework and near the limit of a complete basis set. In the constrained optimization, the degrees of freedom of the complex are reduced to an intrafragmental distortion and an interfragmental coordinate, making the procedure tractable for large basis sets and explicitly correlated linear r12 methods. The energy of the stationary point of C2 symmetry was found to be 1.2 kJ mol−1 below the energy of the Cs structure.