Publications

2025

1. Universally Adaptable Multiscale Molecular Dynamics (UAMMD). A native-GPU software ecosystem for complex fluids, soft matter, and beyond

   Raúl P Peláez, Pablo Ibáñez-Freire, Pablo Palacios-Alonso, and 2 more authors

   Computer Physics Communications, 2025
2. Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes

   Guillem Simeon, Antonio Mirarchi, Raul P Pelaez, and 2 more authors

   Journal of Chemical Theory and Computation, 2025
3. Three-dimensional Optical Reconstruction of colloidal electrokinetics via multiplane imaging

   Flip Jong, Pablo Diez-Silva, Jui-Kai Chen, and 8 more authors

   arXiv preprint arXiv:2503.23839, 2025
4. Spectral solver for the oscillatory Stokes frequency-based equation in doubly periodic confined domains

   Raúl P Peláez, Pablo Palacios-Alonso, and Rafael Delgado-Buscalioni

   Journal of Fluid Mechanics, 2025

2024

1. Torchmd-net 2.0: Fast neural network potentials for molecular simulations

   Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, and 6 more authors

   Journal of Chemical Theory and Computation, 2024
2. On the Inclusion of Charge and Spin States in Cartesian Tensor Neural Network Potentials

   Guillem Simeon, Antonio Mirarchi, Raul P Pelaez, and 2 more authors

   arXiv preprint arXiv:2403.15073, 2024
3. Amaro: all heavy-atom transferable neural network potentials of protein thermodynamics

   Antonio Mirarchi, Raúl P Peláez, Guillem Simeon, and 1 more author

   Journal of Chemical Theory and Computation, 2024

2023

1. Computing hydrodynamic interactions in confined doubly periodic geometries in linear time

   Aref Hashemi, Raúl P Peláez, Sachin Natesh, and 4 more authors

   The Journal of Chemical Physics, 2023
2. Predicting the size and morphology of nanoparticle clusters driven by biomolecular recognition

   Pablo Palacios-Alonso, Elena Sanz-de-Diego, Raúl P Peláez, and 3 more authors

   Soft matter, 2023
3. Where physics meets chemistry meets biology for fundamental soft matter research

   Pablo Palacios-Alonso, Elena Sanz-de-Diego, Raúl P Peláez, and 6 more authors

   Soft Matter, 2023
4. OpenMM 8: molecular dynamics simulation with machine learning potentials

   Peter Eastman, Raimondas Galvelis, Raúl P Peláez, and 8 more authors

   The Journal of Physical Chemistry B, 2023

2022

1. The contributions of hydrodynamics and surface charge to the electrical conductivity of nanochannels

   Aref Hashemi, Raul Pelaez, and Aleksandar Donev

   Bulletin of the American Physical Society, 2022
2. Complex fluids in the Gpu era: Algorithms and simulations

   Raúl Pérez Peláez

   Universidad Autónoma de Madrid, 2022

2021

1. A fast spectral method for electrostatics in doubly periodic slit channels

   Ondrej Maxian, Raúl P Peláez, Leslie Greengard, and 1 more author

   The Journal of Chemical Physics, 2021
2. Simulations of dynamically cross-linked actin networks: morphology, rheology, and hydrodynamic interactions

   Ondrej Maxian, Raul P Peláez, Alex Mogilner, and 1 more author

   PLoS computational biology, 2021

2020

1. Origin of tank-treading and breathing dynamics of star polymers in shear flow

   Raul P Pelaez and Rafael Delgado-Buscalioni

   Macromolecules, 2020

2019

1. Optofluidic control of the dispersion of nanoscale dumbbells

   Marc Meléndez, Nerea Alcázar-Cano, Raúl Pérez Peláez, and 2 more authors

   Physical Review E, 2019
2. Upconverting nanorockers for intracellular viscosity measurements during chemotherapy

   Paloma Rodrı́guez-Sevilla, Francisco Sanz-Rodrı́guez, Raúl P Peláez, and 4 more authors

   Advanced Biosystems, 2019

2018

1. Hydrodynamic fluctuations in quasi-two dimensional diffusion

   Raúl P Peláez, Florencio Balboa Usabiaga, Sergio Panzuela, and 3 more authors

   Journal of Statistical Mechanics: Theory and Experiment, 2018

2017

1. Collective colloid diffusion under soft two-dimensional confinement

   S Panzuela, Raúl P Peláez, and R Delgado-Buscalioni

   Physical Review E, 2017