65 citations · 184 across the 7 of their papers we have counts for
7 papers
ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models
Zhen-Hao Xu, James Vance, Nikita Tretyakov +9
ESPResSo++ is an open-source software package for molecular dynamics (MD) simulations with a particular emphasis on coarse-grained (CG) models of soft matter systems. Written in C+…
Mic-hackathon 2024: Hackathon on Machine Learning for Electron and Scanning Probe Microscopy
Utkarsh Pratiush, Austin Houston, Kamyar Barakati +70
Microscopy is a primary source of information on materials structure and functionality at nanometer and atomic scales. The data generated is often well-structured, enriched with me…
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
Accurate boundary-integral formulations for the calculation of electrostatic forces with an implicit-solvent model
Ian Addison-Smith, Horacio V. Guzmán, Christopher D. Cooper
An accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here, we present a calculation of the…
Tuning contact angles of aqueous droplets on hydrophilic and hydrophobic surfaces by surfactants
Fabio Staniscia, Horacio V. Guzman, Matej Kanduč
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-activ…
ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
Horacio V. Guzman, Nikita Tretyakov, Hideki Kobayashi +6
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within…