Antibody structure prediction using interpretable deep learning
Therapeutic antibodies make up a rapidly growing segment of the biologics market.
However, rational design of antibodies is hindered by reliance on experimental methods for …
However, rational design of antibodies is hindered by reliance on experimental methods for …
Atomic-level protein structure refinement using fragment-guided molecular dynamics conformation sampling
One of critical difficulties of molecular dynamics (MD) simulations in protein structure
refinement is that the physics-based energy landscape lacks a middle-range funnel to guide …
refinement is that the physics-based energy landscape lacks a middle-range funnel to guide …
QwikMD—integrative molecular dynamics toolkit for novices and experts
The proper functioning of biomolecules in living cells requires them to assume particular
structures and to undergo conformational changes. Both biomolecular structure and motion …
structures and to undergo conformational changes. Both biomolecular structure and motion …
DeepQA: improving the estimation of single protein model quality with deep belief networks
Background Protein quality assessment (QA) useful for ranking and selecting protein models
has long been viewed as one of the major challenges for protein tertiary structure prediction …
has long been viewed as one of the major challenges for protein tertiary structure prediction …
Efficient rational modification of non-ribosomal peptides by adenylation domain substitution
Non-ribosomal peptide synthetase (NRPS) enzymes form modular assembly-lines, wherein
each module governs the incorporation of a specific monomer into a short peptide product …
each module governs the incorporation of a specific monomer into a short peptide product …
Structural modelling and dynamics of proteins for insights into drug interactions
Proteins are the workhorses of biomolecules and their function is affected by their structure
and their structural rearrangements during ligand entry, ligand binding and protein–protein …
and their structural rearrangements during ligand entry, ligand binding and protein–protein …
Automated protein structure modeling in CASP9 by I‐TASSER pipeline combined with QUARK‐based ab initio folding and FG‐MD‐based structure refinement
I‐TASSER is an automated pipeline for protein tertiary structure prediction using multiple
threading alignments and iterative structure assembly simulations. In CASP9 experiments …
threading alignments and iterative structure assembly simulations. In CASP9 experiments …
Investigation of machine learning techniques on proteomics: A comprehensive survey
Proteomics is the extensive investigation of proteins which has empowered the recognizable
proof of consistently expanding quantities of protein. Proteins are necessary part of living life …
proof of consistently expanding quantities of protein. Proteins are necessary part of living life …
Advances in the molecular dynamics flexible fitting method for cryo-EM modeling
Abstract Molecular Dynamics Flexible Fitting (MDFF) is an established technique for fitting
all-atom structures of molecules into corresponding cryo-electron microscopy (cryo-EM) …
all-atom structures of molecules into corresponding cryo-electron microscopy (cryo-EM) …
The human epilepsy mutation GABRG2(Q390X) causes chronic subunit accumulation and neurodegeneration
JQ Kang, W Shen, C Zhou, D Xu, RL Macdonald - Nature neuroscience, 2015 - nature.com
Genetic epilepsy and neurodegenerative diseases are two common neurological disorders
that are conventionally viewed as being unrelated. A subset of patients with severe genetic …
that are conventionally viewed as being unrelated. A subset of patients with severe genetic …