82 citations · 286 across the 9 of their papers we have counts for
9 papers
Orb-v3: atomistic simulation at scale
Benjamin Rhodes, Sander Vandenhaute, Vaidotas Šimkus +4
We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering…
On the Connection Between Diffusion Models and Molecular Dynamics
Liam Harcombe, Timothy T. Duignan
Neural Network Potentials (NNPs) have emerged as a powerful tool for modelling atomic interactions with high accuracy and computational efficiency. Recently, denoising diffusion mo…
Carbonic anhydrase II simulated with a universal neural network potential
Timothy T. Duignan
The carbonic anhydrase II enzyme (CA II) is one of the most significant enzymes in nature, reversibly converting CO to bicarbonate at a remarkable rate. The precise mechanism i…
A potassium ion channel simulated with a universal neural network potential
Timothy T. Duignan
Potassium ion channels are critical components of biology. They conduct potassium ions across the cell membrane with remarkable speed and selectivity. Understanding how they do thi…
Scalable molecular simulation of electrolyte solutions with quantum chemical accuracy
Junji Zhang, Joshua Pagotto, Tim Gould +1
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment…
The surface potential explains ion specific bubble coalescence inhibition
Timothy T. Duignan
Hypothesis: Some ions can prevent bubbles from coalescing in water. The Gibbs-Marangoni pressure has been proposed as an explanation of this phenomenon. This repulsive pressure occ…
Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water
Mirza Galib, Timothy T. Duignan, Yannick Misteli +4
First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of…
Real single ion solvation free energies with quantum mechanical simulation
Timothy T. Duignan, Marcel D. Baer, Gregory K. Schenter +1
Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values fo…
Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions
Timothy T. Duignan, Marcel D. Baer, Gregory K. Schenter +1
Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particula…