Structural biology of CRISPR–Cas immunity and genome editing enzymes

JY Wang, P Pausch, JA Doudna - Nature Reviews Microbiology, 2022 - nature.com
CRISPR–Cas systems provide resistance against foreign mobile genetic elements and have
a wide range of genome editing and biotechnological applications. In this Review, we …

Gaussian accelerated molecular dynamics: Principles and applications

J Wang, PR Arantes, A Bhattarai… - Wiley …, 2021 - Wiley Online Library
Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for
simultaneous unconstrained enhanced sampling and free energy calculations of …

Allostery in its many disguises: from theory to applications

SJ Wodak, E Paci, NV Dokholyan, IN Berezovsky… - Structure, 2019 - cell.com
Allosteric regulation plays an important role in many biological processes, such as signal
transduction, transcriptional regulation, and metabolism. Allostery is rooted in the …

[HTML][HTML] Structural basis for Cas9 off-target activity

M Pacesa, CH Lin, A Cléry, A Saha, PR Arantes… - Cell, 2022 - cell.com
The target DNA specificity of the CRISPR-associated genome editor nuclease Cas9 is
determined by complementarity to a 20-nucleotide segment in its guide RNA. However …

Rational designs of in vivo CRISPR-Cas delivery systems

CF Xu, GJ Chen, YL Luo, Y Zhang, G Zhao… - Advanced drug delivery …, 2021 - Elsevier
The CRISPR-Cas system initiated a revolution in genome editing when it was, for the first
time, demonstrated success in the mammalian cells. Today, scientists are able to readily edit …

Eigenvector centrality for characterization of protein allosteric pathways

CFA Negre, UN Morzan… - Proceedings of the …, 2018 - National Acad Sciences
Determining the principal energy-transfer pathways responsible for allosteric communication
in biomolecules remains challenging, partially due to the intrinsic complexity of the systems …

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

L Casalino, Ł Nierzwicki, M Jinek, 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 …

CRISPR/Cas9 delivery system engineering for genome editing in therapeutic applications

H Cheng, F Zhang, Y Ding - Pharmaceutics, 2021 - mdpi.com
The clustered regularly interspaced short palindromic repeats (CRISPR)/associated protein
9 (CRISPR/Cas9) systems have emerged as a robust and versatile genome editing platform …

Comparative perturbation-based modeling of the SARS-CoV-2 spike protein binding with host receptor and neutralizing antibodies: Structurally adaptable allosteric …

GM Verkhivker, S Agajanian, DY Oztas, G Gupta - Biochemistry, 2021 - ACS Publications
In this study, we used an integrative computational approach to examine molecular
mechanisms and determine functional signatures underlying the role of functional residues …

AcrIIC4 inhibits type II-C Cas9 by preventing R-loop formation

W Sun, Z Cheng, J Wang, J Yang, X Li… - Proceedings of the …, 2023 - National Acad Sciences
Anti-CRISPR (Acr) proteins are encoded by phages and other mobile genetic elements and
inhibit host CRISPR-Cas immunity using versatile strategies. AcrIIC4 is a broad-spectrum …