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 …

CRISPR–Cas9 structures and mechanisms

F Jiang, JA Doudna - Annual review of biophysics, 2017 - annualreviews.org
Many bacterial clustered regularly interspaced short palindromic repeats (CRISPR)–
CRISPR-associated (Cas) systems employ the dual RNA–guided DNA endonuclease Cas9 …

Enhanced proofreading governs CRISPR–Cas9 targeting accuracy

JS Chen, YS Dagdas, BP Kleinstiver, MM Welch… - Nature, 2017 - nature.com
Abstract The RNA-guided CRISPR–Cas9 nuclease from Streptococcus pyogenes (SpCas9)
has been widely repurposed for genome editing,,,. High-fidelity (SpCas9-HF1) and …

RNA structural dynamics as captured by molecular simulations: a comprehensive overview

J Sponer, G Bussi, M Krepl, P Banáš, S Bottaro… - Chemical …, 2018 - ACS Publications
With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …

[PDF][PDF] Highly parallel profiling of Cas9 variant specificity

JL Schmid-Burgk, L Gao, D Li, Z Gardner, J Strecker… - Molecular cell, 2020 - cell.com
Determining the off-target cleavage profile of programmable nucleases is an important
consideration for any genome editing experiment, and a number of Cas9 variants have been …

[PDF][PDF] 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 …

A conformational checkpoint between DNA binding and cleavage by CRISPR-Cas9

YS Dagdas, JS Chen, SH Sternberg, JA Doudna… - Science …, 2017 - science.org
The Cas9 endonuclease is widely used for genome engineering applications by
programming its single-guide RNA, and ongoing work is aimed at improving the accuracy …

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 …

Cryo-EM structures reveal coordinated domain motions that govern DNA cleavage by Cas9

X Zhu, R Clarke, AK Puppala, S Chittori… - Nature structural & …, 2019 - nature.com
The RNA-guided Cas9 endonuclease from Streptococcus pyogenes is a single-turnover
enzyme that displays a stable product state after double-stranded-DNA cleavage. Here, we …

The chemistry of Cas9 and its CRISPR colleagues

JS Chen, JA Doudna - Nature Reviews Chemistry, 2017 - nature.com
RNA-guided binding and cleavage of nucleic acids by CRISPR–Cas systems is a defining
feature of bacterial and archaeal adaptive immunity against viruses and plasmids. As a …