Mario Fernández-Pendás

A study of the performance of classical minimizers in the Quantum Approximate Optimization Algorithm

Mario Fernández-Pendás, Elías F. Combarro, S. Vallecorsa et al. · Journal of Computational and Applied Mathematics · 2021 · 45 citations

Quantum Science, Engineering, Quantum Computing +8

AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA)

Abir Ganguly, Hsu‐Chun Tsai, Mario Fernández-Pendás et al. · Journal of Chemical Information and Modeling · 2022 · 33 citations · Full text

Pharmaceutical Research, Engineering, Hit Identification +24

Constant pressure hybrid Monte Carlo simulations in GROMACS

Mario Fernández-Pendás, Bruno Escribano, Tijana Radivojević et al. · Journal of Molecular Modeling · 2014 · 30 citations · Full text

Engineering, Physics, Natural Sciences +7

Adaptive multi-stage integrators for optimal energy conservation in molecular simulations

Mario Fernández-Pendás, Elena Akhmatskaya, J. M. Sanz‐Serna · Journal of Computational Physics · 2016 · 27 citations · Full text

Numerical Analysis, Engineering, Adaptive Multi-stage Integrators +12

Adaptive Splitting Integrators for Enhancing Sampling Efficiency of Modified Hamiltonian Monte Carlo Methods in Molecular Simulation

Elena Akhmatskaya, Mario Fernández-Pendás, Tijana Radivojević et al. · Langmuir · 2017 · 19 citations · Full text

Numerical Analysis, Engineering, Monte Carlo Methods +18