Results 121 to 130 of about 405,178 (360)

Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications

Entropy
Information-theoretic approach (ITA) has emerged as a powerful density-based framework for interpreting molecular structure, stability, and reactivity within density functional theory (DFT). By treating the electron density as a probability distribution,
Arpita Poddar, Pratim Kumar Chattaraj
doaj   +1 more source

Serum Myonectin Levels Are Positively Associated With Physical Function and Lower Frailty‐Related Limitation in Maintenance Hemodialysis Patients: A Cross‐Sectional Study

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Background Maintenance hemodialysis (MHD) patients frequently suffer from frailty, characterized by reduced physical function and poor prognosis. Myokines, such as myonectin, secreted by muscle, are emerging regulators of systemic health. This study investigated the relationship between serum myonectin, adipokines (adiponectin, omentin), and ...
Kenichi Kono, Yoshifumi Moriyama, Koji Ohashi, Naoya Otaka, Minako Tatsumi, Toyoaki Murohara, Noriyuki Ouchi, Satoru Oshima   +7 more
wiley   +1 more source

Optimal designs for 3D shape analysis with spherical harmonic descriptors [PDF]

We determine optimal designs for some regression models which are frequently used for describing 3D shapes. These models are based on a Fourier expansion of a function defined on the unit sphere in terms of spherical harmonic basis functions.
Dette, Holger, Pepelyshev, Andrey, Melas, Viatcheslav B.   +2 more
core  

Principles of descriptors [PDF]

The Computer Journal, 1981
Judy M. Bishop, David W. Barron
openaire   +1 more source

Comparative Evaluation of Hemodiafiltration, Hemoperfusion, and Standard Hemodialysis on Efficacy, Inflammatory Control, Dialysis Adequacy, and Safety in End‐Stage Renal Disease: A Prospective Observational Study

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Background Chronic micro‐inflammation in patients with end‐stage renal disease (ESRD) is a significant driver of cardiovascular complications and diminished quality of life. While standard hemodialysis (SHD) effectively manages small‐molecule clearance, its ability to remove medium‐to‐large uremic toxins—the primary catalysts of systemic ...
Hongwei Zuo, Weisi Dai, Jie Mao, Mei Ye, Xingshan Lu, Xiaocui Zhang   +5 more
wiley   +1 more source

Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations

Chemical Science, 2018
Translation between semantically equivalent but syntactically different line notations of molecular structures compresses meaningful information into a continuous molecular descriptor.
R. Winter, F. Montanari, F. Noé, Djork-Arné Clevert   +3 more
semanticscholar   +1 more source

Expansion of the ligand knowledge base for chelating P,P-donor ligands (LKB-PP) [PDF]

, 2012
We have expanded the ligand knowledge base for bidentate P,P- and P,N-donor ligands (LKB-PP, Organometallics 2008, 27, 1372-1383) by 208 ligands and introduced an additional steric descriptor (nHe(8)).
Murray, P, Orpen, A G, Fey, Natalie, Jover Modrego, Jesus, Osborne, R, Harvey, Jeremy N, Lloyd-Jones, Guy C, Owen-Smith, Gareth J J, Purdie, M, Hose, DRJ   +9 more
core   +1 more source

Descriptors Database

, 2021
The following table provides the whole descriptors database. We are using a pool of 135 natural compounds molecules. For the aims of obtaining the partitioning procedure and classification, the sets of descriptors (presented in the upload file i.e ...
miroslava nedyalkova
core   +1 more source

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Frontiers in Materials, 2017
Structure–property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and optoelectronic behavior in semiconductors, as well as the capacity of ...
Nils E. R. Zimmermann, Matthew K. Horton, Matthew K. Horton, Anubhav Jain, Maciej Haranczyk   +4 more
doaj   +1 more source

Enteropathogenic E. coli shows delayed attachment and host response in human jejunum organoid‐derived monolayers compared to HeLa cells

FEBS Letters, EarlyView.
Enteropathogenic E. coli (EPEC) infects the human intestinal epithelium, resulting in severe illness and diarrhoea. In this study, we compared the infection of cancer‐derived cell lines with human organoid‐derived models of the small intestine. We observed a delayed in attachment, inflammation and cell death on primary cells, indicating that host ...
Mastura Neyazi, Pilar Samperio Ventayol, Natalie Burkard, Nicolas Schlegel, Carmen Aguilar, Sina Bartfeld   +5 more
wiley   +1 more source