Hybrid machine learning approach to predict the site selectivity of iridium-catalyzed arene borylation

E Caldeweyher, M Elkin, G Gheibi… - Journal of the …, 2023 - ACS Publications
The borylation of aryl and heteroaryl C–H bonds is valuable for the site-selective
functionalization of C–H bonds in complex molecules. Iridium catalysts ligated by bipyridine …

Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules

GM Ghiandoni, E Caldeweyher - Scientific Reports, 2023 - nature.com
Hydrogen bonding is an interaction of great importance in drug discovery and development
as it may significantly affect chemical and biological processes including the interaction of …

An open-source framework for fast-yet-accurate calculation of quantum mechanical features

E Caldeweyher, C Bauer, AS Tehrani - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
We present the open-source framework kallisto that enables the efficient and robust
calculation of quantum mechanical features for atoms and molecules. For a benchmark set …

Metatranscriptomic RNA-Seq Data Analysis of Virus-Infected Host Cells

N Abu Mazen, J Luc, B Lobb, JA Hirota… - … : Methods and Protocols, 2024 - Springer
RNA sequencing (RNA-seq) analysis of virus-infected host cells enables researchers to
study a wide range of phenomena involving host-virus interactions. This includes genomic …

Transcriptome-based analysis for understanding the effects of mutations in neurodegenerative diseases

NP Sneha, SAP Dharshini, Y Taguchi… - … on Structure, Functions …, 2025 - World Scientific
Neurodegenerative diseases are the most common cause of death after cancer. They are
characterized by gradual loss of neurons, resulting in a spectrum of symptoms ranging from …

Bulky phosphine ligands promote palladium-catalyzed protodeboronation

CT Ser, H Hao, S Pablo-García, K Jorner, S Li… - 2025 - chemrxiv.org
The Suzuki-Miyaura cross-coupling reaction is plagued by protodeboronation, an
undesirable side reaction with water that consumes the boronic acid derivatives required for …

[PDF][PDF] NEW ASPECT OF CODE AUTOMATION FOR WEB APPLICATION FRAMEWORK

MABINW ANUAR - 2023 - eprints.utm.my
ABSTRACT The adoption of Web Application Framework in Web Application (WA)
development has superseded the conventional development method due to the productive …