Results 101 to 110 of about 1,006,885 (295)

The efficient method for searching stable structures in herringbone-phase organic semiconductors using density functional theory

Applied Physics Express
We present the herringbone structure search (HSS) method to predict the crystal structures of organic semiconductors from molecular structural formulas.
Shuya Hakata, Hiroyuki Ishii, Hirokazu Takaki, Toshihiro Okamoto, Jun Takeya, Nobuhiko Kobayashi   +5 more
doaj   +1 more source

Feasibility of Predicting Static Dielectric Constants of Polymer Materials: A Density Functional Theory Method. [PDF]

Polymers (Basel), 2021
Tang Z, Chang C, Bao F, Tian L, Liu H, Wang M, Zhu C, Xu J.   +7 more
europepmc   +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

Signatures of Conical Intersection Dynamics in the Time-Resolved Photoelectron Spectrum of Furan: Theoretical Modeling with an Ensemble Density Functional Theory Method. [PDF]

Int J Mol Sci, 2021
Filatov M, Lee S, Nakata H, Choi CH.
europepmc   +1 more source

Separation of the Exchange-Correlation Potential into Exchange plus Correlation: an Optimized Effective Potential Approach

, 1996
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation.
A. C. Pedroza, A. Nagy, A. Nagy, C. J. Umrigar, C. J. Umrigar, C. J. Umrigar, C.-O. Almbladh, Claudia Filippi, D. W. Smith, E. R. Davidson, E. V. Ludeña, F. Aryasetiawan, F. Aryasetiawan, G. L. Oliver, J. Chen, J. D. Talman, M. A. Buijse, M. Levy, M. Levy, O. V. Gritsenko, P. Hohenberg, R. C. Morrison, R. T. Sharp, R. van Leeuwen, U. von Barth, V. E. Ingamells, W. Knorr, W. Kohn, Xavier Gonze   +28 more
core   +1 more source

Cytoplasmic p21 promotes stemness of colon cancer cells via activation of the NFκB pathway

Molecular Oncology, EarlyView.
Cytoplasmic p21 promotes colorectal cancer stem cell (CSC) features by destabilizing the NFκB–IκB complex, activating NFκB signaling, and upregulating BCL‐xL and COX2. In contrast to nuclear p21, cytoplasmic p21 enhances spheroid formation and stemness transcription factor CD133.
Arnatchai Maiuthed, Kerstin Huebner, Katharina Erlenbach‐Wuensch, Chuanpit Hampel, Daniela Thalheim, Adriana Vial‐Roehe, Bodee Nutho, Susanne Merkel, Arndt Hartmann, Pithi Chanvorachote, Regine Schneider‐Stock   +10 more
wiley   +1 more source

Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method

CHIMIA, 2005
The calculation of the electronic structure of large systems by methods based on density functional theory has recently gained a central role in molecular simulations.
Marcella Iannuzzi, Thomas Chassaing, Thomas Wallman, Jürg Hutter   +3 more
doaj   +1 more source

Nonabelian density functional theory

, 1999
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven.
Callaway J, Dreizler R M, Elliott J P, Elliott J P, G Rosensteel, Ginocchio J N, Kirillov A A, Langreth D, Levy M, Lieb E H, Marsden J E, Paar R G, Rosensteel G, Rowe D J, Ts Dankova   +14 more
core   +2 more sources

Class IIa HDACs forced degradation allows resensitization of oxaliplatin‐resistant FBXW7‐mutated colorectal cancer

Molecular Oncology, EarlyView.
HDAC4 is degraded by the E3 ligase FBXW7. In colorectal cancer, FBXW7 mutations prevent HDAC4 degradation, leading to oxaliplatin resistance. Forced degradation of HDAC4 using a PROTAC compound restores drug sensitivity by resetting the super‐enhancer landscape, reprogramming the epigenetic state of FBXW7‐mutated cells to resemble oxaliplatin ...
Vanessa Tolotto, Nicolò Gualandi, Ylenia Cortolezzis, Raffaella Picco, Monica Colitti, Francesca D'Este, Mariachiara Gani, Wayne W. Hancock, Giovanni Terrosu, Cristina Degrassi, Francesca Agostini, Claudio Brancolini, Luigi E. Xodo, Eros Di Giorgio   +13 more
wiley   +1 more source

Evaluating the partition function for systems with long range interactions

, 1999
We express the partition function for an equilibrium system of interacting particles in the canonical ensemble as a functional integration over the particles' density field.
Zhou, Tong
core   +1 more source