Generalized biomolecular modeling and design with RoseTTAFold All-Atom

Deep learning methods have revolutionized protein structure prediction and design but are currently limited to protein-only systems. We describe RoseTTAFold All-Atom (RFAA) which combines a residue-based representation of amino acids and DNA bases with an atomic representation of all other groups to model assemblies containing proteins, nucleic acids, small molecules, metals, and covalent modifications given their sequences and chemical structures. By fine tuning on denoising tasks we obtain RFdiffusionAA, which builds protein structures around small molecules. Starting from random distributions of amino acid residues surrounding target small molecules, we design and experimentally validate, through crystallography and binding measurements, proteins that bind the cardiac disease therapeutic digoxigenin, the enzymatic cofactor heme, and the light harvesting molecule bilin

Trocas gasosas e condutância estomática em três espécies de gramíneas Gas exchanges and stomatal conductance on three gramineous species

Avaliou-se, sob condições naturais e sem deficiência hídrica, o comportamento diário das taxas de assimilação de CO2 (A) e de transpiração (E), a condutância estomática (g) e a eficiência fotossintética do uso de água (E/A) em milho (C4), arroz (C3) e trigo (C3). Nas três espécies, a curva de resposta de A em função da irradiância (I), apresentou a forma de uma hipérbole retangular, porém em milho não houve saturação lumínica. A resposta de g em relação a I apresentou a mesma forma, respondendo E linearmente, nas três espécies. Em relação à variação de g, a curva de resposta de A também mostrou a forma de hipérbole retangular, enquanto E respondeu linearmente. Devido à resposta diferencial de A e de E, tanto em função de I como de g, a razão E/A aumentou com o aumento de I. As espécies C3 (arroz e trigo) revelaram valores maiores de E/A que a C4 (milho), em todos os níveis de I e valores de g, indicando melhor adaptabilidade da C4 na limitação de abertura estomática.<br>Under natural condition and without water deficit, assimilation of CO2 (A) and transpiration (E) rates, stomatal conductance (g) and photosyntetic efficiency of water use (E/A), were monitored daily on maize (C4), rice (C3) and wheat (C3). In all species, the shape of response curves of A in function of irradiance (I), was a retangular hyperbole. However, luminic saturation was not observed in maize. Stomatal conductance response curve in function of I was also a retangular hyperbole, while E was linear in all species. Due to differential response of A and E, as a function of I as well as g, the ratio E/A was increased with the increase of I. The C3 species (rice and wheat) showed higher values of E/A than the C4 specie (maize), in all levels of I and g, showing the better C4 adaptation when stomatal limitation aperture occurs