Results 71 to 80 of about 4,458,384 (285)

Identification of Electronic and Structural Descriptors of Adenosine Analogues Related to Inhibition of Leishmanial Glyceraldehyde-3-Phosphate Dehydrogenase

Molecules, 2013
Quantitative structure–activity relationship (QSAR) studies were performed in order to identify molecular features responsible for the antileishmanial activity of 61 adenosine analogues acting as inhibitors of the enzyme glyceraldehyde 3-phosphate ...
Norka B. H. Lozano, Rafael F. Oliveira, Karen C. Weber, Kathia M. Honorio, Rafael V. Guido, Adriano D. Andricopulo, Albérico B. F. Da Silva   +6 more
doaj   +1 more source

Emerging Post‐CMOS Hardware Neurons for Brain‐Inspired Computing: Devices, Circuits, and System Integration

Advanced Functional Materials, EarlyView.
The physical realization of artificial neurons is a critical challenge for energy‐efficient neuromorphic computing. This review presents a comprehensive analysis of the evolution of artificial neuron implementations from conventional CMOS to emerging post‐CMOS technologies.
Kannan Udaya Mohanan, Hocheon Yoo, Benoît H. Lessard, Ioannis Kymissis, Chang‐Hyun Kim   +4 more
wiley   +1 more source

Quantum chemical descriptors of quinolone derivatives in gas phase.

, 2022
Quantum chemical descriptors of quinolone derivatives in gas phase.
Syeda Abida Ejaz (4816971), Z. A. Alrowaili (14020193), Zainab Mufarreh Elqahtani (14020187), M. S. Al-Buriahi (11831842), Khadijah Mohammedsalaeh Katubi (14020184), Farhan Siddique (8713605), Pervez Rashid Birmani (14020181), Amna Saeed (6635816), Samia ben Ahmed (14020190), Rabail Ujan (9286863)   +9 more
core   +1 more source

Donor‐Engineered Chiral Indium–Salen Complexes for Tunable Circularly Polarized Luminescence

Advanced Functional Materials, EarlyView.
Chiral indium–salen complexes bearing electronically and structurally diverse donor substituents are presented as modular main‐group luminophores exhibiting tunable blue‐to‐green circularly polarized luminescence. Donor engineering systematically controls frontier‐orbital distribution, intraligand charge transfer, and excited‐state relaxation ...
Haein Kim, Minseo Ji, Khuslen Bazarragchaa, Yubin Choi, Gahyeon Baek, Ji Hye Lee, Heekyung Park, Houng Kang, Hyonseok Hwang, Huiyeong Ju, Jun Hui Park, Youngjo Kim, Min Kim, Youngmin You, Myung Hwan Park   +14 more
wiley   +1 more source

A Structure-Activity Relationship (SAR) Study of Neolignan Compounds with Anti-schistosomiasis Activity

Journal of the Brazilian Chemical Society, 2002
A set of eighteen neolignan derivative compounds with anti-schistosomiasis activity was studied by using the quantum mechanical semi-empirical method PM3 and other theoretical methods in order to calculate selected molecular properties (variables or ...
Alves Claúdio N., Macedo Luiz G. M. de, Honório Káthia M., Camargo Ademir J., Santos Lourival S., Jardim Iselino N., Barata Lauro E. S., Silva Albérico B. F. da   +7 more
doaj  

Scalable molecular representations enabled by multimodal fusion and sequence distillation

Nature Communications
Molecular prediction depends on how chemical structures are represented, yet descriptors capture only partial aspects of chemical information.
Suvendu Kumar, Saveena Solanki, Mudit Gupta, Sonam Chauhan, Sanjay Kumar Mohanty, Shiva Satija, Abhinav Kumar Sharma, Subhadeep Duari, Arushi Sharma, Raidhani Shome, Vishakha Gautam, Sakshi Arora, Syed Yasser Ali, Adnan Raza, Sourav Sinha, Aayushi Mittal, Debarka Sengupta, Natarajan Arul Murugan, Gaurav Ahuja   +18 more
doaj   +1 more source

A Simple and Robust Model for Predicting the Reduction Potential of Quinones Family; Electrophilicity Index Effect

International Journal of Electrochemical Science, 2012
This paper describes a procedure revealing the relationship between quantum chemical indices and electronic descriptors as independent variables and half-wave potential (E1/2) of quinones family as a dependent variable.
A. Beheshti, P. Norouzi, M.R. Ganjali
doaj   +1 more source

Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

Advanced Functional Materials, EarlyView.
Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li   +3 more
wiley   +1 more source

Correlation Between Inhibition Efficiency and Chemical Structure of Some Amino Acids on the Corrosion of Armco Iron in Molar HCl

International Journal of Electrochemical Science, 2013
Weight loss measurement and various electrochemical AC and DC corrosion monitoring techniques are performed at 308 K using Armco iron specimens immersed in 1M HCl solution in the presence and absence of various amino acids (methionine, cysteine, cystine,
A. Aouniti, K.F. Khaled, B. Hammouti
doaj   +1 more source

Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?

, 2018
International audienceIn this paper, we assess the ability of various intrinsic molecular and atomic descriptors, grounded in the conceptual density functional theory and the quantum theory of atoms-in-molecules frameworks, to predict the ...
Tognetti, Vincent, Hoffmann, Guillaume, Joubert, Laurent   +2 more
core   +1 more source