17 papers · ranked by Valyu relevance
Authors not listed
Electrochemiluminescence (ECL) is a vital analytical technique widely used in immunosensing and emerging applica-tions in biological imaging. Traditional ECL simulations rely on finite element methods, which provide valuable insights into reaction dynamics and spatial distribution of species. However, such methods are…
Emma Wolpert, Kim Jelfs
Molecular cages contain an internal cavity designed to encapsulate other molecules, resulting in applications in molecular separation, gas storage, and catalysis. Introducing chirality in cage molecules can improve the selective separation of chiral molecules and add new functionalities due to the realisation of chiral…
Authors not listed
Protein conformational landscapes contain the functionally relevant information useful for understanding biological processes. Mapping out conformational landscapes provides valuable insights into protein behaviors and biological phenomena, and has relevance to therapeutic design. While experimental structural biology…
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Computing the free energy of protein-ligand binding by employing molecular dynamics (MD) simulations is becoming a valuable tool in the early stages of drug discovery. However, the cost and complexity of such simulations are often prohibitive for high-throughput studies. We present an automated workflow for the…
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…
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In this article, we report a computational modeling study to enhance the understanding of the solvent-free extrusion process employed to produce filaments for the 3D printing of lithium-ion battery electrodes. Our study is supported by a newly developed dynamic 3D-resolved numerical model capable of simulating the…
Authors not listed
Computational simulations of biomolecules provide a wealth of information about the thermodynamic landscape of biologically important systems, kinetics of important cellular processes, and the biophysical basis of life. Despite the ubiquity of molecular simulations in biophysical literature, major challenges persist…
Joseph W Abbott, Felix Hanke
We present a kinetic approach to the Monte Carlo-molecular dynamics (MC-MD) method for simulating reactive liquids using non-reactive forcefields. A graphical reaction representation allows definition of reactions of arbitrary complexity, including their local solvation environment. Reaction probabilities and molecular…
Authors not listed
Deep neural networks have become popular model architectures for fitting coarse-grained molecular dynamics potentials (CGMD) owing to their ability to describe complex features and ease of training against large datasets. However, such architectures are much more complicated than traditional functional forms. This…
Simon Bennie, Kara Ranaghan, Helen Deeks, Heather Goldsmith + 3 more
The reemergence of virtual reality (VR) in the last few years has led to affordable commodity hardware that can offer new ways to teach, communicate and engage with difficult concepts, especially those which involve complicated 3D motion and spatial manipulation. In a higher education context, these immersive…
Lucie Denisart, Diana Zapata-Dominguez, Xavier David, Aubin Leclere + 5 more
The manufacturing process of batteries can be complex and time-consuming. We introduce a new version of the digital twin of our lithium ion battery pilot line, Simubat 4.0 Gen-2, based on a new combination of Virtual Reality and Mixed Reality. This digital twin is designed to deliver training on the lithium-ion battery…
Sachini P. Kadaoluwa Pathirannahalage, Nastaran Meftahi, Aaron Elbourne, Alessia C. G. Weiss + 8 more
Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions, mixtures, and materials settings. It therefore forms the basis for all molecular dynamics simulations of biological phenomena, as well as for many chemical, industrial, and materials investigations. Over the years, many water…
Amin Bakhshandeh, Yan Levin
We present a Monte Carlo approach for performing titration simulations in the canonical ensemble. The standard constant pH (cpH) simulation methods are intrinsically grand canonical, allowing us to study the protonation state of molecules only as a function of pH in the reservoir. Due to the Donnan potential between a…
Alejandro A. Franco, Emilie Loup-Escande, Goran Loiseaux, Jean-Noël Chotard + 5 more
We present two digital-based serious games aiming to engage students and the general public with battery sciences. The first one is a multiscale simulator in Mixed Reality of a battery-powered Electric Vehicle (EV) interacting with an Electrical Grid. One of the players drives the EV in a Virtual Reality (VR)…
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…
Himaghna Bhattacharjee, Jackson Burns, Dionisios Vlachos
The recent advances in deep learning, generative modeling, and statistical learning have ushered in a renewed interest in traditional cheminformatics tools and methods. Quantifying molecular similarity is essential in molecular generative modeling, exploratory molecular synthesis campaigns, and drug-discovery…
Himaghna Bhattacharjee, Jackson Burns, Dionisios Vlachos
The recent advances in deep learning, generative modeling, and statistical learning have ushered in a renewed interest in traditional cheminformatics tools and methods. Quantifying molecular similarity is essential in molecular generative modeling, exploratory molecular synthesis campaigns, and drug-discovery…