Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models
In recent years the use of partition systems other than the widely used biphasic n-
octanol/water has received increased attention to gain insight into the molecular features …
octanol/water has received increased attention to gain insight into the molecular features …
Pnictogen bond‐driven control of the molecular interaction between organophosphorus and acetylcholinesterase enzyme
GA Andolpho, TC Ramalho - Journal of Computational …, 2024 - Wiley Online Library
This study addresses a comprehensive assessment of the interaction between chemical
warfare agents (CWA) and acetylcholinesterase (AChE) systems, focus on the intriguing …
warfare agents (CWA) and acetylcholinesterase (AChE) systems, focus on the intriguing …
Molecular Dynamics and Machine Learning Study of Adrenaline Dynamics in the Binding Pocket of GPCR
K Seshadri, M Krishnan - Journal of Chemical Information and …, 2023 - ACS Publications
G-protein coupled receptors (GPCRs) are the most prominent family of membrane proteins
that serve as major targets for one-third of the drugs produced. A detailed understanding of …
that serve as major targets for one-third of the drugs produced. A detailed understanding of …
Strong out-of-plane vibrations and ultrasensitive detection of dopamine-like neurotransmitters
H Zhu, Z Chu, Y Wang, J Chen, Z Zhang… - The Journal of Physical …, 2022 - ACS Publications
The detection of monoamine neurotransmitters has become a vital research subject due to
their high correlations with nervous system diseases, but insufficient detection precisions …
their high correlations with nervous system diseases, but insufficient detection precisions …
Deciphering the Role of Noncovalent Interactions in the Conformational Preferences of Bis (3-Chlorobenzyl) Imidazolium Salt: Perspective for Cox-2 Selective Anti …
M Mishra, A Jaiswal, MD Mitra, M Tauseef, V Kumar… - Next Research, 2025 - Elsevier
Synthesis and characterization of bis (3-chlorobenzyl) imidazolium salt have been carried
out to study conformational preferences due to intramolecular interaction, particularly …
out to study conformational preferences due to intramolecular interaction, particularly …
Additional reaction and mechanism of dicyanobenzene: Formation of amidinium or amidine compounds
D Shang, R Xue, L Ling, J Han, A Li, N Yang… - Journal of Molecular …, 2021 - Elsevier
Abstract The interaction of LiN (SiMe 3) 2 with one equivalent of 1, 3-or 1, 4-dicyanobenzene
followed by the addition of one equivalent of chlorodiphenylphosphine and oxidation by …
followed by the addition of one equivalent of chlorodiphenylphosphine and oxidation by …
Additional Reaction and Mechanism of Dicyanobenzene: Formation of Charge-Assisted Hydrogen Bond Networks
J Guo, D Shang, R Xue, L Ling, J Han, A Li… - Available at SSRN …, 2021 - papers.ssrn.com
Abstract The interaction of LiN (SiMe 3) 2 with one equivalent of 1, 3-or 1, 4-dicyanobenzene
followed by the addition of one equivalent of chlorodiphenylphosphine and oxidation by …
followed by the addition of one equivalent of chlorodiphenylphosphine and oxidation by …
[PDF][PDF] Síntesis y estudio de cumarinas con posible actividad anticancerígena
E Ortiz Blanco - 2020 - cdigital.uv.mx
Coumarins are important and versatile molecules, their structure, planarity and electronic
distribution make them excellent scaffolds for the design of highly effective pharmacophores …
distribution make them excellent scaffolds for the design of highly effective pharmacophores …