Results 171 to 180 of about 1,809,685 (327)

Machine learning for improved density functional theory thermodynamics

Scientific Reports
The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations.
Sergei I. Simak, Erna K. Delczeg-Czirjak, Olle Eriksson   +2 more
doaj   +1 more source

Comparison of weighted-density-functional theories for inhomogeneous liquids

, 1990
D. M. Kroll, Brian B. Laird
openalex   +2 more sources

Ensemble density functional theory for inhomogeneous fractional quantum hall systems [PDF]

, 1996
Olle Heinonen, M. I. Lubin, Michael D. Johnson   +2 more
openalex   +1 more source

CDK11 inhibition induces cytoplasmic p21WAF1 splice variant by p53 stabilisation and SF3B1 inactivation

Molecular Oncology, EarlyView.
CDK11 inhibition stabilises the tumour suppressor p53 and triggers the production of an alternative p21WAF1 splice variant p21L, through the inactivation of the spliceosomal protein SF3B1. Unlike the canonical p21WAF1 protein, p21L is localised in the cytoplasm and has reduced cell cycle‐blocking activity.
Radovan Krejcir, Lukasz Arcimowicz, Lucia Martinkova, Vaclav Hrabal, Filip Zavadil Kokas, Tomas Henek, Martina Kucerikova, Ondrej Bonczek, Pavlina Zatloukalova, Lenka Hernychova, Philip J. Coates, Borivoj Vojtesek, David P. Lane   +12 more
wiley   +1 more source

Neural Density Functional Theory of Liquid-Gas Phase Coexistence

Physical Review X
We use supervised machine learning together with the concepts of classical density functional theory to investigate the effects of interparticle attraction on the pair structure, thermodynamics, bulk liquid-gas coexistence, and associated interfacial ...
Florian Sammüller, Matthias Schmidt, Robert Evans   +2 more
doaj   +1 more source

Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond

Journal of Computational Chemistry, 2008
J. Hafner
semanticscholar   +1 more source

Characterization of WAC interactions with R2TP and TTT chaperone complexes linking glucose and glutamine availability to mTORC1 activity

FEBS Open Bio, EarlyView.
TTT and R2TP chaperone complexes are required for the assembly and activation of mTORC1. WAC directly interacts with components of TTT, R2TP, and mTORC1, and these interactions are affected by the availability of glucose and glutamine, correlating with changes in mTORC1 activity.
Sofía Cabezudo, Natalia Cuervo, Carmen García‐Martín, Andrés López‐Perrote, Clara Reglero, Adrián Maqueda‐Real, Ana González‐Corpas, Marina Serna, Diego Megías, Alejo Efeyan, Solip Park, Oscar Llorca   +11 more
wiley   +1 more source

Blocking the voltage‐gated sodium channel hNav1.5 as a novel pH‐dependent mechanism of action for tamoxifen

FEBS Open Bio, EarlyView.
Patch‐clamp recordings revealed that tamoxifen inhibits voltage‐gated sodium channels, especially under acidic conditions, both common in metastatic cancer cells. These effects may explain certain antitumor properties of tamoxifen, highlighting a novel mechanism of action beyond its known endocrine effects.
Karl Josef Föhr, Michael Fauler, Thomas Zimmer, Bettina Jungwirth, Hubert Schrezenmeier, David Alexander Christian Messerer   +5 more
wiley   +1 more source

Theoretical X-Ray Photoelectron and Emission Spectra of C-, N-, and O-Containing Polymers by Density-Functional Theory Calculations using Model Molecules [PDF]

, 2000
Shingo Shimada, Tomonori Ida, Kazunaka Endo, M. Suhara, E.Z. Kurmaev, Delano P. Chong   +5 more
openalex   +1 more source

Teaching Python with team‐based learning: using cloud‐based notebooks for interactive coding education

FEBS Open Bio, EarlyView.
This study presents a novel approach to teaching Python and bioinformatics using team‐based learning and cloud‐hosted notebooks. By integrating interactive coding into biomedical education, the method improves accessibility, student engagement, and confidence—especially for those without a computing background.
Nuno S. Osório, Leonardo D. Garma
wiley   +1 more source