12 papers · ranked by Valyu relevance
Alan Aspuru-Guzik, Roland Lindh, Markus Reiher
To date, the program for the development of methods and models for atomistic and continuum simulation directed toward chemicals and materials has reached an incredible degree of sophistication and maturity. Currently, one can witness an increasingly rapid emergence of advances in computing, artificial intelligence, and…
Anna Matuszyńska, Oliver Ebenhöh, Matias D. Zurbriggen, Daniel C. Ducat + 1 more
Synthetic biology designs and constructs new biological parts, devices and systems with predetermined functionalities. With the unlimited ability to synthesise any DNA and RNA and transfer it to almost any organism, we are at the dawn of a new era in which biology is being recreated in ways never before possible. It…
Wei Zhang, Jonathan A Fine, Christopher Sculley, Jordon McGraw + 1 more
The representation of complex biomolecular structures and interactions is a difficult challenge across life sciences. Researchers and students use unintuitive 2D representations to gain an intuitive understanding of 3D space and molecular interactions. Since this is cumbersome for complex structures, such as…
Oliver Lee, Malte Gather, Eli Zysman-Colman
We describe a new tool for the efficient management of computational chemistry. Digichem is a program that automates and simplifies nearly the entire computational pipeline, including large-scale batch submission of calculations, analysis and results parsing, the generation of 3D density plots and 2D graphs of…
Authors not listed
As a prove of concept for experimental geochemistry, an advanced 3D numerical framework, here and after called Digital Twin (DT), of a diffusion experiment conducted at a synchrotron beamline, has been implemented using in-situ measurements data, physics-based modelling, a machine learning (ML) model, and parameter…
William Green
A longstanding project of the chemical kinetics community is to predict reaction rates and the behavior of reacting systems, even for systems where there are no experimental data. Many important reacting systems (atmosphere, combustion, pyrolysis, partial oxidations) involve a large number of reactions occurring…
Authors not listed
The rapid advancements in computational methods have revolutionized drug discovery and development. These methods, ranging from molecular modelling to machine learning algorithms, have drastically increased in number and sophistication. However, a comprehensive understanding of these diverse approaches is essential for…
Samantha Durdy, Cameron J. Hargreaves, Mark Dennison, Benjamin Wagg + 5 more
The discovery of new materials often requires collaboration between experimental and computational chemists. Web based platforms allow more flexibility in this collaboration by giving access to computational tools without the need for access to computational researchers. We present Liverpool Materials Discovery Server…
Stefan Ivanov
In order for computer-aided drug design to fulfil its long held promise of delivering new medicines faster and cheaper, extensive development and validation work must be done first. This pertains particularly to molecular dynamics force fields where one important aspect – the hydration free energy (HFE) of small…
Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima
Automatic optimization methods for compounds in the vast compound space are important for drug discovery and material design. Several machine learning-based molecular generative models for drug discovery have been proposed, but most of these methods generate compounds from scratch and are not suitable for exploring and…
Authors not listed
Integrating machine learning (ML) into drug discovery has ushered in a new era of innovation, dramatically enhancing the efficiency and precision of identifying and developing new therapeutics. This review provides a comprehensive analysis of the current applications of machine learning in drug discovery, focusing on…
Jacopo Lupi, Mark Kelly, Ailis O'Shea, Mohammad Reza Ghaani + 1 more
The aim of this research is to investigate the pyrolytic reactivity of hemicellulose, specifically focusing on β-D-xylopyranose (xylose), as it is a significant component of hemicellulose. Quantum chemistry-based computational techniques, such as density functional theory, post Hartree-Fock methods, and composite…