Molecular simulations dataset of GH158(Pro)

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: Gustavo Henrique Barreto Gimenis, João Paulo M. Spadeto, Felippe Mariano Colombari, Mariana Abrahão Bueno Morais, Mário Tyago Murakami
DOI: 10.5281/zenodo.17493866
Cited by: 1

Abstract

The following files are available in this repository:1. The topologies used in all molecular dynamics simulations;2. The coordinates and restart files from key steps; 3. Pseudopotentials, coordinates and restart files used in quantum mechanics / molecular mechanics simualtions; 4. Metadynamics inputs including the utilized parameters; 5. Medoids and trajectory generated with Principal Component Analysis.

Fields of Study & Subjects

Advanced Physical and Chemical Molecular Interactions Quantum superfluid helium dynamics Protein Structure and Dynamics

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
5 March 2026