Results 61 to 70 of about 611,383 (325)

Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey [PDF]

, 2009
With the goal of identifying alkyne-like reagents for use in click chemistry, but without Cu catalysts, we used B3LYP density function theory (DFT) to investigate the trends in activation barriers for the 1,3-dipolar cycloadditions of azides with various
Chenoweth, David, Chenoweth, Kimberly, Goddard, William A. III   +2 more
core   +1 more source

Circulating tumor DNA monitoring and blood tumor mutational burden in patients with metastatic solid tumors treated with atezolizumab

Molecular Oncology, EarlyView.
In patients treated with atezolizumab as a part of the MyPathway (NCT02091141) trial, pre‐treatment ctDNA tumor fraction at high levels was associated with poor outcomes (radiographic response, progression‐free survival, and overall survival) but better sensitivity for blood tumor mutational burden (bTMB).
Charles Swanton, Russell W. Madison, Candice Francheska B. Tambaoan, Funda Meric‐Bernstam, Christopher J. Sweeney, Razelle Kurzrock, Howard A. Burris III, David R. Spigel, Hanna Tukachinsky, Jason Hughes, Julia Malato, Bongin Yoo, Tania Szado, Cheryl Schwab, Lincoln W. Pasquina, Amaya Gasco, Katja Schulze, Claire F. Friedman   +17 more
wiley   +1 more source

Scattering resonances as viscosity limits [PDF]

, 2015
Using the method of complex scaling we show that scattering resonances of $ - \Delta + V $, $ V \in L^\infty_{\rm{c}} ( \mathbb R^n ) $, are limits of eigenvalues of $ - \Delta + V - i \epsilon x^2 $ as $ \epsilon \to 0+ $.
Zworski, Maciej
core  

Cytomegalovirus infection is common in prostate cancer and antiviral therapies inhibit progression in disease models

Molecular Oncology, EarlyView.
Human cytomegalovirus infection is common in normal prostate epithelium, prostate tumor tissue, and prostate cancer cell lines. CMV promotes cell survival, proliferation, and androgen receptor signaling. Anti‐CMV pharmaceutical compounds in clinical use inhibited cell expansion in prostate cancer models in vitro and in vivo, motivating investigation ...
Johanna Classon, Moa Stenudd, Margherita Zamboni, Kanar Alkass, Carl‐Johan Eriksson, Lars Pedersen, Alrik Schörling, Anna Thoss, Anders Bergh, Pernilla Wikström, Hans‐Olov Adami, Henrik Toft Sørensen, Henrik Druid, Jonas Frisén   +13 more
wiley   +1 more source

Understanding and measuring mechanical signals in the tumor stroma

FEBS Open Bio, EarlyView.
This review discusses cancer‐associated fibroblast subtypes and their functions, particularly in relation to extracellular matrix production, as well as the development of 3D models to study tumor stroma mechanics in vitro. Several quantitative techniques to measure tissue mechanical properties are also described, to emphasize the diagnostic and ...
Fàtima de la Jara Ortiz, Chiara Cimmino, Maurizio Ventre, Alessandra Cambi   +3 more
wiley   +1 more source

Acceleration of Mechanistic Investigation of Plant Secondary Metabolism Based on Computational Chemistry

Frontiers in Plant Science, 2019
This review describes the application of computational chemistry to plant secondary metabolism, focusing on the biosynthetic mechanisms of terpene/terpenoid, alkaloid, flavonoid, and lignin as representative examples.
Hajime Sato, Hajime Sato, Kazuki Saito, Kazuki Saito, Mami Yamazaki   +4 more
doaj   +1 more source

Computational solution of atmospheric chemistry problems [PDF]

Extensive studies were performed on problems of interest in atmospheric chemistry. In addition to several minor projects, four major projects were performed and described (theoretical studies of ground and low-lying excited states of ClO2; ground and ...
Ake, R. L., Jafri, J.
core   +1 more source

Beyond digital twins: the role of foundation models in enhancing the interpretability of multiomics modalities in precision medicine

FEBS Open Bio, EarlyView.
This review highlights how foundation models enhance predictive healthcare by integrating advanced digital twin modeling with multiomics and biomedical data. This approach supports disease management, risk assessment, and personalized medicine, with the goal of optimizing health outcomes through adaptive, interpretable digital simulations, accessible ...
Sakhaa Alsaedi, Xin Gao, Takashi Gojobori   +2 more
wiley   +1 more source

Algorithms versus architectures for computational chemistry [PDF]

The algorithms employed are computationally intensive and, as a result, increased performance (both algorithmic and architectural) is required to improve accuracy and to treat larger molecular systems.
Bauschlicher, C. W., Jr., Partridge, H.
core   +1 more source

Random-phase approximation and its applications in computational chemistry and materials science

, 2012
The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of RPA, and its ...
A Becke, A Bohr, A Grüneis, A Grüneis, A Gulans, A Görling, A Heßelmann, A Heßelmann, A Heßelmann, A Kojevnikov, A Marini, A Ruzsinszky, A Ruzsinszky, A Salam, A Seidl, A Stan, A Szabo, A Szabo, A Tkatchenko, AD McLachlan, AJ Cohen, AK Wilson, AL Fetter, B Holm, BG Janesko, BG Janesko, C Lee, C Pisani, CF Weizsäcker von, Christian Joas, D Bohm, D Bohm, D Bohm, D Bohm, D Feller, D Foerster, D Lu, D Pines, D Pines, D Pines, DC Langreth, DC Langreth, DE Beck, DL Freeman, E Fermi, E Fermi, E Runge, E Wigner, E Wigner, E Wigner, E Wigner, E Wohlfarth, F Aryasetiawan, F Bloch, F Furche, F Furche, F Furche, F Göltl, F Mittendorfer, F Weigend, G Jansen, GE Scuseria, GS Blackman, H Eshuis, H Eshuis, H Eshuis, H Fröhlich, H Jiang, H Jiang, H Miyazawa, H Steininger, H-J Kim, H-V Nguyen, H-V Nguyen, HA Bethe, HF Wilson, I Røeggen, J Cízek, J Goldstone, J Harl, J Harl, J Harl, J Hubbard, J Hubbard, J Hubbard, J Hubbard, J Klimeš, J Ma, J Paier, J Paier, J Tao, J Tao, J Toulouse, J Toulouse, J Toulouse, J-Q Sun, JF Dobson, JF Dobson, JF Dobson, JF Dobson, JG Ángyán, JM Luttinger, JM Pitarke, JML Martina, JP Perdew, JP Perdew, JTH Dunning, K Lee, K Sawada, K Sawada, KA Brueckner, KS Singwi, KT Tang, L Goerigk, L Hoddeson, L Schimka, L Wolniewicz, LA Curtiss, LH Thomas, M Dion, M Fuchs, M Fuchs, M Gell-Mann, M Gell-Mann, M Gell-Mann, M Gell-Mann, M Grüning, M Grüning, M Hellgren, M Petersilka, M Rohlfing, Matthias Scheffler, NE Dahlen, NE Dahlen, O Gunnarsson, P Debye, P Debye, P García-González, P Jurečka, P Mori-Sanchez, P Nozières, P Nozières, P Nozières, P) Hohenberg, PAM Dirac, Patrick Rinke, PJ Feibelman, PT Landsberg, PY Ayala, Q-M Hu, R Armiento, R Kubo, RF Bishop, RIG Hughes, RJ Bartlett, RJ Bartlett, RM Irelan, RW Godby, RW Godby, S Baroni, S Grimme, S Grimme, S Hirata, S Ismail-Beigi, S Kurth, S Kümmel, S Lebègue, S Tomonaga, S Tomonaga, SF Boys, T Gould, T Kotani, T Miyake, T Sato, T Takatani, TM Hendersona, V Blum, W Klopper, W Kohn, W Macke, W Zhu, WT Reid, X Ren, X Ren, Xinguo Ren, Y Li, Y Zhao, Y Zhao, Y Zhao, Z Yan   +189 more
core   +1 more source