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2023

A new paradigm for molecular dynamics databases: the COVID-19 database, the legacy of a titanic community effort

Nucleic Acids Research

D. Beltrán, A. Hospital, J. Lluis Gelpí, and M. Orozco
High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic

Journal of Chemical Information and Modeling

A. Suriñach, A. Hospital, Y. Westermaier, L. Jordá, S. Orozco-Ruiz, D. Beltrán, F. Colizzi, P. Andrio, R. Soliva, M. Municoy, J. Lluis Gelpí, and M. Orozco

2022

Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case

WIREs Computational Molecular Science

M. Wieczór, V. Genna, J. Aranda, R. M. Badia, J. Lluis Gelpí, V. Gapsys, B. L. de Groot, E. Lindahl, M. Municoy, A. Hospital, and M. Orozco
BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations

Nucleic Acids Research

G. Bayarri, P. Andrio, A. Hospital, M. Orozco, and J. Lluis Gelpí
BioExcel Building Blocks REST API (BioBB REST API), programmatic access to interoperable biomolecular simulation

Bioinformatics

G. Bayarri, P. Andrio, A. Hospital, M. Orozco, and J. Lluis Gelpí

2020

Bioactive Conformational Ensemble Server and Database. A Public Framework to Speed Up In Silico Drug DiscoveryBioactive Conformational Ensemble Server and Database. A Public Framework to Speed Up In Silico Drug Discovery

Journal of Chemical Theory and Computation

S. Zivanovic, G. Bayarri, F. Colizzi, D. Moreno, J. Lluis Gelpí, R. Soliva, A. Hospital, and M. Orozco

2019

Surviving the deluge of biosimulation data

Wiley Interdisciplinary Reviews: Computational Molecular Science

A. Hospital, F. Battistini, R. Soliva, J. Lluis Gelpí, and M. Orozco
How B-DNA Dynamics Decipher Sequence-Selective Protein Recognition

Journal of Molecular Biology

F. Battistini, A. Hospital, D. Buitrago, D. Gallego, P. D. Dans, J. Lluis Gelpí, and M. Orozco
Nucleosome Dynamics: a new tool for the dynamic analysis of nucleosome positioningAbstract

Nucleic Acids Research

D. Buitrago, L. Codó, R. Illa, P. de Jorge, F. Battistini, O. Flores, G. Bayarri, R. Royo, M. Del Pino, S. Heath, A. Hospital, J. Lluis Gelpí, I. Brun Heath, and M. Orozco
BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows

Scientific Data

P. Andrio, A. Hospital, J. Conejero, L. Jordá, M. Del Pino, L. Codó, S. Soiland-Reyes, C. Goble, D. Lezzi, R. M. Badia, M. Orozco, and J. Ll. Gelpi

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