Crystallization of active pharmaceutical ingredients (APIs) is a crucial process in the pharmaceutical industry due to its great impact in drug efficacy. However, conventional approaches for screening the optimal crystallization conditions of APIs ar...
Finding optimal parameters for force fields used in molecular simulation is a challenging and time-consuming task, partly due to the difficulty of tuning multiple parameters at once. Automatic differentiation presents a general solution: run a simula...
Structure-based virtual screenings (SBVSs) play an important role in drug discovery projects. However, it is still a challenge to accurately predict the binding affinity of an arbitrary molecule binds to a drug target and prioritize top ligands from ...
Artificial intelligence and specifically machine learning applications are nowadays used in a variety of scientific applications and cutting-edge technologies, where they have a transformative impact. Such an assembly of statistical and linear algebr...
Since preparative chromatography is a sustainability challenge due to large amounts of consumables used in downstream processing of biomolecules, protein crystallization offers a promising alternative as a purification method. While the limited cryst...
High-performance actuating materials are necessary for advances in robotics, prosthetics and smart clothing. Here we report a class of fibre actuators that combine solution-phase block copolymer self-assembly and strain-programmed crystallization. Th...
The X-ray diffraction (XRD) technique based on crystallography is the main experimental method to analyze the three-dimensional structure of proteins. The production process of protein crystals on which the XRD technique relies has undergone multiple...
Convolutional neural networks are constructed and validated for the crystal structure classification of simple binary salts such as the alkali halides. The inputs of the neural network classifiers are the local bond orientational order parameters of ...
The production of phosphoric acid by dehydrated process leads to the precipitation of unwanted insoluble salts promoting thus the crystallization fouling build-up on heat transfer surfaces of the exchangers. During the acid concentration operation, t...
Diffraction-based structural methods contribute a large fraction of the biomolecular structural models available, providing a critical understanding of macromolecular architecture. These methods require crystallization of the target molecule, which r...