João M. Damas
Acellera (Spain)(ES)
Publications by Year
Research Areas
Protein Structure and Dynamics, Computational Drug Discovery Methods, Machine Learning in Materials Science, Photosynthetic Processes and Mechanisms, Enzyme-mediated dye degradation
Most-Cited Works
- → A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning(2019)90 cited
- → Structural consequences of ATP hydrolysis on the ABC transporter NBD dimer: Molecular dynamics studies of HlyB(2011)60 cited
- → The multicopper oxidase from the archaeon Pyrobaculum aerophilum shows nitrous oxide reductase activity(2010)55 cited
- → Putative dioxygen-binding sites and recognition of tigecycline and minocycline in the tetracycline-degrading monooxygenase TetX(2013)51 cited
- → High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD(2017)35 cited
- → Predicting the Thermodynamics and Kinetics of Helix Formation in a Cyclic Peptide Model(2013)35 cited
- → The role of Asp116 in the reductive cleavage of dioxygen to water in CotA laccase: assistance during the proton-transfer mechanism(2012)33 cited
- → Exploring O2 Diffusion in A-Type Cytochrome c Oxidases: Molecular Dynamics Simulations Uncover Two Alternative Channels towards the Binuclear Site(2014)23 cited
- → The Pathway for O2 Diffusion inside CotA Laccase and Possible Implications on the Multicopper Oxidases Family(2014)16 cited
- PlayMolecule Parameterize: a Scalable Molecular Force Field Parameterization Method Based on Quantum-Level Machine Learning(2019)