Metal–ligand interactions in drug design

L Riccardi, V Genna, M De Vivo - Nature Reviews Chemistry, 2018‏ - nature.com
The fast-growing body of experimental data on metalloenzymes and organometallic
compounds is fostering the exploitation of metal–ligand interactions for the design of new …

Hybrid quantum mechanical/molecular mechanical methods for studying energy transduction in biomolecular machines

T Kubař, M Elstner, Q Cui - Annual review of biophysics, 2023‏ - annualreviews.org
Hybrid quantum mechanical/molecular mechanical (QM/MM) methods have become
indispensable tools for the study of biomolecules. In this article, we briefly review the basic …

The Grignard reaction–unraveling a chemical puzzle

RM Peltzer, J Gauss, O Eisenstein… - Journal of the American …, 2020‏ - ACS Publications
More than 100 years since its discovery, the mechanism of the Grignard reaction remains
unresolved. Ambiguities arise from the concomitant presence of multiple organomagnesium …

Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics

L Casalino, Ł Nierzwicki, M **ek, G Palermo - ACS catalysis, 2020‏ - ACS Publications
CRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease
Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is …

A synthetic genetic polymer with an uncharged backbone chemistry based on alkyl phosphonate nucleic acids

S Arangundy-Franklin, AI Taylor, BT Porebski… - Nature …, 2019‏ - nature.com
The physicochemical properties of nucleic acids are dominated by their highly charged
phosphodiester backbone chemistry. This polyelectrolyte structure decouples information …

Controlled sulfur-based engineering confers mouldability to phosphorothioate antisense oligonucleotides

V Genna, J Iglesias-Fernández… - Nucleic acids …, 2023‏ - academic.oup.com
Phosphorothioates (PS) have proven their effectiveness in the area of therapeutic
oligonucleotides with applications spanning from cancer treatment to neurodegenerative …

RNA synthesis and cap** by non-segmented negative strand RNA viral polymerases: lessons from a prototypic virus

T Ogino, TJ Green - Frontiers in microbiology, 2019‏ - frontiersin.org
Non-segmented negative strand (NNS) RNA viruses belonging to the order
Mononegavirales are highly diversified eukaryotic viruses including significant human …

Viral RNA replication suppression of SARS-CoV-2: Atomistic insights into inhibition mechanisms of RdRp machinery by ddhCTP

G Ciardullo, A Parise, M Prejanò… - Journal of Chemical …, 2024‏ - ACS Publications
The nonstructural protein 12, known as RNA-dependent RNA polymerase (RdRp), is
essential for both replication and repair of the viral genome. The RdRp of SARS-CoV-2 has …

Engineering polymerases for applications in synthetic biology

A Nikoomanzar, N Chim, EJ Yik… - Quarterly reviews of …, 2020‏ - cambridge.org
DNA polymerases play a central role in biology by transferring genetic information from one
generation to the next during cell division. Harnessing the power of these enzymes in the …

Machines on genes through the computational microscope

S Sinha, C Pindi, M Ahsan, PR Arantes… - Journal of chemical …, 2023‏ - ACS Publications
Macromolecular machines acting on genes are at the core of life's fundamental processes,
including DNA replication and repair, gene transcription and regulation, chromatin …