Related papers: In Silico Tools in PROTACs design
Particle-in-Cell (PIC) simulation codes have wide applicability to first-principles modeling of multidimensional nonlinear plasma phenomena, including wake-field accelerators. This review addresses both finite difference and pseudo-spectral…
Nowadays System-On-Chips (SoCs) have evolved considerably in term of performances, reliability and integration capacity. The last advantage has induced the growth of the number of cores or Intellectual Properties (IPs) in a same chip.…
The aim of this chapter is to provide a brief introduction into the basics of a top-down multilevel tumor dynamics modeling method primarily based on discrete entity consideration and manipulation. The method is clinically oriented, one of…
Simulation-guided design represents a fundamental contribution towards the development of modern semiconductor devices aiming to reach high-performance particle detection, identification and tracking, and constitutes a strategic element of…
In the last ten years, the field of proteomics has expanded at a rapid rate. A range of exciting new technology has been developed and enthusiastically applied to an enormous variety of biological questions. However, the degree of…
The selection of high-affinity aptamers is of paramount interest for clinical and technological applications. A novel strategy is proposed to validate the reliability of the 3D structures of aptamers, produced in silico by using free…
High-performance computing (HPC) is reshaping computational drug discovery by enabling large-scale, time-efficient molecular simulations. In this work, we explore HPC-driven pipelines for Alzheimer's disease drug discovery, focusing on…
Review paper on computer simulations of the dynamics of supercooled silica.
Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep…
The article introduces a concept for a time- and cost-effective methodological framework leveraging machine learning (ML) models for both early-stage drug development and clinical trial support. The rationale for this approach is the…
Decision support tools enable improved decision-making for challenging decision problems by empowering stakeholders to process, analyze, visualize, and otherwise make sense of a variety of key factors. Their intentional design is a critical…
We review algorithms for protein design in general. Although these algorithms have a rich combinatorial, geometric, and mathematical structure, they are almost never covered in computer science classes. Furthermore, many of these algorithms…
The dynamics of many macromolecular machines is characterized by chemically-mediated structural changes that achieve large scale functional deployment through local rearrangements of constitutive protein sub-units. Motivated by recent high…
Upper-limb amputees face tremendous difficulty in operating dexterous powered prostheses. Previous work has shown that aspects of prosthetic hand, wrist, or elbow control can be improved through "intelligent" control, by combining…
Photonic Integrated Circuits (PICs) provide superior speed, bandwidth, and energy efficiency, making them ideal for communication, sensing, and quantum computing applications. Despite their potential, PIC design workflows and integration…
Colorectal cancer (CRC) continues to be a significant global health burden, prompting the need for more effective and targeted therapeutic strategies. Nanoparticle-based drug delivery systems have emerged as a promising approach to address…
Large parallel gains in the development of both computational resources as well as sampling methods have now made it possible to simulate dissociation events in ligand-protein complexes with all--atom resolution. Such encouraging progress,…
Pharmaceutical process design and development for generic, innovative, or personalized drugs have always been a time-consuming, costly, rigorous process, that involves multi-stage evaluation for better quality control and assurance. Large…
Generating molecules with high binding affinities to target proteins (a.k.a. structure-based drug design) is a fundamental and challenging task in drug discovery. Recently, deep generative models have achieved remarkable success in…
High-frequency hadron-therapy linacs have been studied for the last 20 years and are now being built for dedicated proton-therapy centres. The main reason for using high-frequency linacs, in spite of the small apertures and low-duty cycle,…