GalaxyRefine2: simultaneous refinement of inaccurate local regions and overall protein structure

GR Lee, J Won, L Heo, C Seok - Nucleic acids research, 2019 - academic.oup.com
protein structures simultaneously by iterative conformational sampling, unlike GalaxyRefine,
which was limited to local refinement… (18) and CASP13 refinement experiments. This server …

[HTML][HTML] Methods for the refinement of protein structure 3D models

R Adiyaman, LJ McGuffin - International journal of molecular sciences, 2019 - mdpi.com
… The amino acid sequence and a 3D model (in Protein Data Bank (PDB) format) of the target
are the only required inputs to refine protein structures and the method has recently been …

[HTML][HTML] Hybrid methods for combined experimental and computational determination of protein structure

JT Seffernick, S Lindert - The Journal of chemical physics, 2020 - pubs.aip.org
… to fully establish the structure of a protein. These data are … the structure, but are also often
simultaneously ambiguous (not … to refine the structures of both soluble and membrane proteins

AnglesRefine: refinement of 3D protein structures using Transformer based on torsion angles

L Zhang, J Zhu, S Wang, J Hou, D Si… - IEEE/ACM Transactions …, 2024 - ieeexplore.ieee.org
refine protein structures based on their secondary structures and torsion angles. The process
begins by identifying inconsistent local structures … : simultaneous refinement of inaccurate …

Fast and effective protein model refinement using deep graph neural networks

X Jing, J Xu - Nature computational science, 2021 - nature.com
… Critical Assessment of Structure Prediction refinement targets, our … Our method may refine
one protein model within ~11 min on … the global lDDT and residue-wise lDDT simultaneously. …

[HTML][HTML] Improved protein structure refinement guided by deep learning based accuracy estimation

N Hiranuma, H Park, M Baek, I Anishchenko… - Nature …, 2021 - nature.com
… successful refinement protocols in the recent blind 13th Critical Assessment of Structure
Rosetta based protein structure refinement. Our approach is schematically outlined in Fig. 1. …

[HTML][HTML] Non-uniform refinement: adaptive regularization improves single-particle cryo-EM reconstruction

A Punjani, H Zhang, DJ Fleet - Nature methods, 2020 - nature.com
refinement algorithms often systematically under-fit and over-fit different regions of a 3D
structure simultaneously. This causes a loss of resolvable detail in some parts of a structure and …

[HTML][HTML] Automated cryo-EM structure refinement using correlation-driven molecular dynamics

M Igaev, C Kutzner, LV Bock, AC Vaiana, H Grubmüller - Elife, 2019 - elifesciences.org
… It is therefore fair to say that no available cryo-EM refinement method simultaneously meets
… automated yet accurate method for structure refinement and validation, denoted correlation-…

Efficient ensemble refinement by reweighting

J Köfinger, LS Stelzl, K Reuter… - Journal of chemical …, 2019 - ACS Publications
Ensemble refinement produces structural ensembles of flexible and dynamic biomolecules
by integrating experimental data and molecular simulations. Here we present two efficient …

Assembling multidomain protein structures through analogous global structural alignments

X Zhou, J Hu, C Zhang, G Zhang… - Proceedings of the …, 2019 - National Acad Sciences
… and side chain refinement. For 3 or more domain assemblies, a global structural refinement
… If we simply implement the CL and cryo-EM restraints simultaneously, the model quality can …