Results 11 to 20 of about 20,860 (164)

The Importance of Mg²⁺ -Free State in Nucleotide Exchange of Oncogenic K-Ras Mutants. [PDF]

Chemistry, 2022
Systematic structural and dynamic analysis of wildtype K‐Ras and its selected oncogenic mutations (G12C, G12D, and G12V) provides insight into mutation‐ and nucleotide‐specific differences aiding the development of allosteric inhibitors targeting K‐Ras signalling, in particular, the K‐Ras‐Sos interaction. Abstract For efficient targeting of oncogenic K‐
Pálfy G, Menyhárd DK, Ákontz-Kiss H, Vida I, Batta G, Tőke O, Perczel A.   +6 more
europepmc   +2 more sources

The Mechanism of Biochemical NO-Sensing: Insights from Computational Chemistry. [PDF]

Chemistry, 2022
The production of cGMP and the resulting regulation of numerous physiological functions is regulated by the NO signaling pathway which occurs in soluble guanylate cyclase (sGC). Previously investigated by experiment, the exact details of the mechanism remain unclear, as two active states have been proposed. In this work, using computational techniques,
Rozza AM, Papp M, McFarlane NR, Harvey JN, Oláh J.   +4 more
europepmc   +2 more sources

The Route from the Folded to the Amyloid State: Exploring the Potential Energy Surface of a Drug-Like Miniprotein. [PDF]

Chemistry, 2020
Centers of reorganization: The amyloid formation of the folded segment of a variant of Exenatide (a marketed drug for type‐2 diabetes mellitus) was studied by electronic circular dichroism (ECD) and NMR spectroscopy. Results indicate that the amyloid transition is triggered by subtle misfolding of the α‐helix, exposing aromatic and hydrophobic side ...
Taricska N, Horváth D, Menyhárd DK, Ákontz-Kiss H, Noji M, So M, Goto Y, Fujiwara T, Perczel A.   +8 more
europepmc   +2 more sources

Multilevel approach to the initial guess for self‐consistent field calculations

International Journal of Quantum Chemistry, Volume 122, Issue 8, April 15, 2022., 2022
A new initial guess scheme is proposed which utilizes a semi‐empirical calculation and the superposition of atomic densities (SAD) scheme to obtain an initial density matrix. The method is tested using the GFN2‐xTB approach, and its performance is compared with those of the standard SAD and density matrix projection techniques.
Bence Hégely, Mihály Kállay
wiley   +1 more source

Potenciales impactos de la adopción de la NIIF 16 en los indicadores financieros de empresas brasileñas

Teuken Bidikay - Revista Latinoamericana de Investigación en Organizaciones, Ambiente y Sociedad, 2021
Este estudio busca identificar los efectos esperados por la nueva norma contable de arrendamiento financiero – NIIF 16, en empresas de diferentes sectores, especialmente de agronegocios y recursos naturales en Brasil, con base en los estados financieros de 2017. Aunque se esperaba un aumento en el apalancamiento financiero de las empresas después de la
André Luiz Gonçalves, George André Willrich Sales, Marta Cristina Pelucio Grecco   +2 more
openaire   +1 more source

The Source Regions of Whistlers

Journal of Geophysical Research: Space Physics, Volume 124, Issue 7, Page 5082-5096, July 2019., 2019
Abstract We present a new method for identifying the source regions of lightning‐generated whistlers observed at a fixed location. In addition to the spatial distribution of causative lightning discharges, we calculate the ratio of lightning discharges transmitted into ground detectable whistlers as a function of location. Our method relies on the time
Dávid Koronczay, János Lichtenberger, Mark A. Clilverd, Craig J. Rodger, Stefan I. Lotz, Dmitry V. Sannikov, Nina V. Cherneva, Tero Raita, Fabien Darrouzet, Sylvain Ranvier, Robert C. Moore   +10 more
wiley   +1 more source

Impacto de los componentes del costo de PP&E en la microempresa San Xavier.

Revista Científica Cultura, Comunicación y Desarrollo, 2021
Las propiedades, planta y equipo (PPyE) son activos no corrientes muy importantes en las entidades económicas, por eso el correcto reconocimiento de estos y los com - ponentes que la conforman deben ser prioridad a la hora de su
Pablo Andrés Aguilar Araujo, Nicol Marcela Castro Zhigue, Mariana Marisol Yánez Sarmiento, Virginia Elizabeth Molina Andrango, Alfredo Esteban Barreiro Noa   +4 more
doaj  

Relationship of QTAIM and NOCV Descriptors with Tolman’s Electronic Parameter

Advances in Chemistry, Volume 2016, Issue 1, 2016., 2016
The σ‐donor properties of various P‐donor ligands have been studied at the PBEPBE level of theory, which has proved to be accurate in computing the symmetric carbonyl stretching frequencies in nickel(0)‐tricarbonyl complexes containing P‐donor ligands. The delocalization index from the QTAIM methodology and the energy component associated with the NOCV
Tímea R. Kégl, László Kollár, Tamás Kégl, Reinout Meijboom   +3 more
wiley   +1 more source

DFT Study on the Co‐Xe Bond in the HCo(CO) 3Xe Adduct

Journal of Quantum Chemistry, Volume 2014, Issue 1, 2014., 2014
The metal‐xenon interaction has been studied in hydrido‐cobalt‐carbonyl complexes by means of density functional methods. The method of choice has been selected after testing various functionals including dispersion correction on the bond dissociation enthalpy of Xe in the Cr(CO)5Xe adduct.
Tamás Kégl, Yinghong Sheng
wiley   +1 more source

Computational Study on the Intramolecular Carbene‐CO Coupling in M(CH2)(CO)3 Radicals (M = Co, Rh, Ir)

Journal of Inorganic Chemistry, Volume 2013, Issue 1, 2013., 2013
The intramolecular carbene‐carbonyl coupling has been investigated for the simple M(CH2)(CO)3 (M = Co, Rh, Ir) radical complexes at the DFT PBEPBE/TZVP level of theory. The coupling is predicted to be very fast for the cobalt‐containing system, but it is still feasible for the systems based on the other two metals.
Gábor Tollár, Tamás Kégl, Arturo Espinosa   +2 more
wiley   +1 more source