相关论文: Selective Enrichment of Full AAV Capsids
Crystallization of biological molecules has high potential to solve some challenges in drug manufacturing. Thus, understanding the process is critical to efficiently adapting crystallization to biopharmaceutical manufacturing. This article…
Crystallization of proteins, specifically proteins of medical relevance, is performed for various reasons such as to understand the protein structure and to design therapies. Obtaining kinetic constants in rate laws for nucleation and…
Recombinant adeno-associated virus (rAAV) vectors have revolutionized gene therapy, but their broad tropism and suboptimal transduction efficiency limit their clinical applications. To overcome these limitations, researchers have focused on…
Adeno-associated viruses (AAVs) are promising vectors for gene therapy, but their native serotypes face limitations in tissue tropism, immune evasion, and production efficiency. Engineering capsids to overcome these hurdles is challenging…
We consider self-assembly of proteins into a virus capsid by the methods of molecular dynamics. The capsid corresponds either to SPMV or CCMV and is studied with and without the RNA molecule inside. The proteins are flexible and described…
Physicochemical characterization of materials is central to the field of science and engineering and is essential to design new/engineered materials with specific properties. Assays available for small-molecules, e.g., XRD, NMR, LC-MS,…
Adeno-associated viral (AAV) vectors are widely used delivery platforms in gene therapy, and the design of improved capsids is key to expanding their therapeutic potential. A central challenge in AAV bioengineering, as in protein design…
The advent of advanced crystallographic techniques has shifted structural biology from static, single-conformer models toward probing protein dynamics. Extracting cooperative motions from temporally and spatially averaged electron density…
Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE…
Crystal structure prediction (CSP) is a useful tool in pharmaceutical development for identifying and assessing risks associated with polymorphism, yet widespread adoption has been hindered by high computational costs and the need for both…
In this paper, we present Automatic Complementary Separation Pruning (ACSP), a novel and fully automated pruning method for convolutional neural networks. ACSP integrates the strengths of both structured pruning and activation-based…
Flow and diffusion models achieve high-fidelity, high-resolution image synthesis, but often require many function evaluations (NFEs) at sampling time. Existing acceleration methods either require additional training through distillation or…
As the convolutional neural network (CNN) gets deeper and wider in recent years, the requirements for the amount of data and hardware resources have gradually increased. Meanwhile, CNN also reveals salient redundancy in several tasks. The…
Tardigrades are microscopic animals widely known for their survival capabilities under extreme conditions. They are the focus of current research in the fields of taxonomy, biogeography, genomics, proteomics, development, space biology,…
Speech enhancement systems are typically trained using pairs of clean and noisy speech. In audio-visual speech enhancement (AVSE), there is not as much ground-truth clean data available; most audio-visual datasets are collected in…
Pairwise comparison data arise in many domains with subjective assessment experiments, for example in image and video quality assessment. In these experiments observers are asked to express a preference between two conditions. However, many…
Protein inverse folding, the design of an amino acid sequence based on a target protein structure, is a fundamental problem of computational protein engineering. Existing methods either generate sequences without leveraging external…
The assembly of virus capsids from free coat proteins proceeds by a complicated cascade of association and dissociation steps, the great majority of which cannot be directly experimentally observed. This has made capsid assembly a rich…
In recent years, a few multiple-resolution modelling strategies have been proposed, in which functionally relevant parts of a biomolecule are described with atomistic resolution, while the remainder of the system is concurrently treated…
In concentrated macromolecular dispersions, far-from-ideal intermolecular interactions determine the dispersion behaviors including phase transition, crystallization, and liquid-liquid phase separation. Here, we present a novel versatile…