Gerard Martínez-Rosell (Gerard Martinez-Rosell)

Publication Activity (10 Years)

Years Active: 2017-2020
Publications (10 Years): 6

Top Topics

Molecularly Imprinted

Molecular Dynamics

Top Venues

Journal of chemical information and modeling

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Alejandro Varela-Rial, Maciej Majewski, Alberto Cuzzolin, Gerard Martínez-Rosell, Gianni De Fabritiis
SkeleDock: A Web Application for Scaffold Docking in PlayMolecule. Journal of chemical information and modeling 60 (6) (2020)
Gerard Martínez-Rosell, Silvia Lovera, Zara A Sands, Gianni De Fabritiis
PlayMolecule CrypticScout: Predicting Protein Cryptic Sites Using Mixed-Solvent Molecular Simulations. Journal of chemical information and modeling 60 (4) (2020)
Gerard Martínez-Rosell, Matt J Harvey, Gianni De Fabritiis
Molecular-Simulation-Driven Fragment Screening for the Discovery of New CXCL12 Inhibitors. Journal of chemical information and modeling 58 (3) (2018)
José Jiménez-Luna, Miha Škalič, Gerard Martínez-Rosell, Gianni De Fabritiis
KDEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks. Journal of chemical information and modeling 58 (2) (2018)
Stefan Doerr, Toni Giorgino, Gerard Martínez-Rosell, João M Damas, Gianni De Fabritiis
High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD. Journal of chemical theory and computation 13 (9) (2017)
Gerard Martínez-Rosell, Toni Giorgino, Gianni De Fabritiis
PlayMolecule ProteinPrepare: A Web Application for Protein Preparation for Molecular Dynamics Simulations. Journal of chemical information and modeling 57 (7) (2017)