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physics.chem-ph2023★ 47 cited
A High-Throughput Steered Molecular Dynamics Study on the Free Energy Profile of Ion Permeation through Gramicidin A
Toni Giorgino, Gianni De Fabritiis
Steered molecular dynamics (SMD) simulations for the calculation of free energies are well suited for high-throughput molecular simulations on a distributed infrastructure due to t…
physics.chem-ph2020
TorchMD: A deep learning framework for molecular simulations
Stefan Doerr, Maciej Majewsk, Adrià Pérez +5
Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved…