Uncovering structural ensembles from single-particle cryo-EM data using cryoDRGN

LF Kinman, BM Powell, ED Zhong, B Berger… - Nature protocols, 2023 - nature.com
Single-particle cryogenic electron microscopy (cryo-EM) has emerged as a powerful
technique to visualize the structural landscape sampled by a protein complex. However …

Differentiable biology: using deep learning for biophysics-based and data-driven modeling of molecular mechanisms

M AlQuraishi, PK Sorger - Nature methods, 2021 - nature.com
Deep learning using neural networks relies on a class of machine-learnable models
constructed using 'differentiable programs'. These programs can combine mathematical …

Protein structure prediction has reached the single-structure frontier

TJ Lane - Nature Methods, 2023 - nature.com
Dramatic advances in protein structure prediction have sparked debate as to whether the
problem of predicting structure from sequence is solved or not. Here, I argue that AlphaFold2 …

Direct generation of protein conformational ensembles via machine learning

G Janson, G Valdes-Garcia, L Heo, M Feig - Nature Communications, 2023 - nature.com
Dynamics and conformational sampling are essential for linking protein structure to
biological function. While challenging to probe experimentally, computer simulations are …

Cryodrgn2: Ab initio neural reconstruction of 3d protein structures from real cryo-em images

ED Zhong, A Lerer, JH Davis… - Proceedings of the …, 2021 - openaccess.thecvf.com
Protein structure determination from cryo-EM data requires reconstructing a 3D volume (or
distribution of volumes) from many noisy and randomly oriented 2D projection images. While …

Rust: Latent neural scene representations from unposed imagery

MSM Sajjadi, A Mahendran, T Kipf… - Proceedings of the …, 2023 - openaccess.thecvf.com
Inferring the structure of 3D scenes from 2D observations is a fundamental challenge in
computer vision. Recently popularized approaches based on neural scene representations …

Amortized inference for heterogeneous reconstruction in cryo-em

A Levy, G Wetzstein, JNP Martel… - Advances in neural …, 2022 - proceedings.neurips.cc
Cryo-electron microscopy (cryo-EM) is an imaging modality that provides unique insights
into the dynamics of proteins and other building blocks of life. The algorithmic challenge of …

Ligand binding remodels protein side-chain conformational heterogeneity

SA Wankowicz, SH de Oliveira, DW Hogan… - Elife, 2022 - elifesciences.org
While protein conformational heterogeneity plays an important role in many aspects of
biological function, including ligand binding, its impact has been difficult to quantify …

Conformational heterogeneity and probability distributions from single-particle cryo-electron microscopy

WS Tang, ED Zhong, SM Hanson, EH Thiede… - Current Opinion in …, 2023 - Elsevier
Single-particle cryo-electron microscopy (cryo-EM) is a technique that takes projection
images of biomolecules frozen at cryogenic temperatures. A major advantage of this …

Methods for cryo-EM single particle reconstruction of macromolecules having continuous heterogeneity

B Toader, FJ Sigworth, RR Lederman - Journal of molecular biology, 2023 - Elsevier
Macromolecules change their shape (conformation) in the process of carrying out their
functions. The imaging by cryo-electron microscopy of rapidly-frozen, individual copies of …