Publications
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2015. Stay Wet, Stay Stable? How Internal Water Helps the Stability of Thermophilic Proteins The Journal of Physical Chemistry B. 119:12760–12770.
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2015. Structure/function relationships in RecA protein-mediated homology recognition and strand exchange. Crit. Rev. Biochem. Mol. Biol.. 50:453–76.
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2015. Structures of the Alzheimer’s Wild-Type A beta 1-40 Dimer from Atomistic Simulations. J. Phys. Chem. B. 119:10478–10487.
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2015. Taming molecular flexibility to tackle rare diseases. Biochimie. 113:54–58.
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2015. The plastid terminal oxidase: its elusive function points to multiple contributions to plastid physiology. Annu. Rev. Plant Biol.. 66:49–74.
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2015. Three-dimensional representations of complex carbohydrates and polysaccharides–SweetUnityMol: a video game-based computer graphic software. Glycobiology. 25:483–491.
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2015. UnityMol: interactive and ludic visual manipulation of coarse-grained RNA and other biomolecules. Virtual and Augmented Reality for Molecular Science (VARMS@IEEEVR), 2015 IEEE 1st International Workshop on. :1–6.
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2015. Visualization of Biomolecular Structures: State of the Art. Eurographics Conference on Visualization (EuroVis) - STARs.
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2015. What Computational Methods can Teach us about the Alzheimer-Protective Nature of A2V-and A2T-Mutant Amyloid-Beta Oligomers. Biophys. J.. 108:204A-204A.
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2016. Alzheimer’s Disease: Insights into Amyloid Fibril Formation from Lattice Monte Carlo Simulations. Biophys. J.. 110:219A.
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2016. Aβ41 Aggregates More Like Aβ40 than Like Aβ42: In Silico and in Vitro Study. The Journal of Physical Chemistry B. 120:7371–7379.
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2016. Bridging Enzymatic Structure Function via Mechanics: A Coarse-Grain Approach. Methods in Enzymology. :227–248.
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2016. Coarse-grained and All-atom Simulations towards the Early and Late Steps of Amyloid Fibril Formation. Isr. J. Chem.. DOI: 10.1002/ijch.201600048.
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2016. Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes. J. Chem. Theory Comput.. 12:6077–6097.
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2016. Dimerization Mechanism of Alzheimer A beta(40) Peptides: The High Content of Intrapeptide-Stabilized Conformations in A2V and A2T Heterozygous Dimers Retards Amyloid Fibril Formation. J. Phys. Chem. B. 120:12111–12126.
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2016. Electrostatics analysis of the mutational and pH effects of the N-terminal domain self-association of the major ampullate spidroin. Soft Matter. 12:5600–5612.
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2016. Evaluation of the coarse-grained OPEP force field for protein-protein docking. Bmc Biophysics. 9
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2016. Evolution of Pentameric Ligand-Gated Ion Channels: Pro-Loop Receptors.. Plos One. 11:e0151934.
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2016. Great interactions: How binding incorrect partners can teach us about protein recognition and function. Proteins: Struct., Funct., Bioinf.. :n/a-n/a.
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2016. Homologous Pairing between Long DNA Double Helices. Phys. Rev. Lett.. 116:158101.
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2016. Hybridizing Rapidly Exploring Random Trees and Basin Hopping Yields an Improved Exploration of Energy Landscapes. J. Comput. Chem.. 37:752.
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2016. Hydrodynamic Effects on Amyloid-beta Aggregation. Biophys. J.. 110:219A.
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2016. Hydrodynamic effects on beta-amyloid (16-22) peptide aggregation. J. Chem. Phys.. 145
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2016. Impact of the A2V Mutation on the Heterozygous and Homozygous A beta 1-40 Dimer Structures from Atomistic Simulations. Acs Chem. Neurosci.. 7:823–832.
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2016. In silico structural characterization of protein targets for drug development against Trypanosoma cruzi. J. Mol. Model.. 22