Publications
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2016. In silico structural characterization of protein targets for drug development against Trypanosoma cruzi. J. Mol. Model.. 22
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2004. In silico assembly of Alzheimer's A beta(16-22) peptide into beta-sheets. J. Am. Chem. Soc.. 126:11509–11516.
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2006. Improved Wang-Landau sampling through the use of smoothed potential-energy surfaces. J. Chem. Phys.. 124
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2014. Improved PEP-FOLD Approach for Peptide and Miniprotein Structure Prediction. J. Chem. Theory Comput.. 10:4745–4758.
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2005. Improved greedy algorithm for protein structure reconstruction. J. Comput. Chem.. 26:506–513.
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2013. Importance of the Ion-Pair Interactions in the OPEP Coarse-Grained Force Field: Parametrization and Validation. J. Chem. Theory Comput.. 9:4574–4584.
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2008. Importance of accurate DNA structures in solution: the Jun-Fos model.. J. Mol. Biol.. 382:956–70.
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2020. Implicit Modeling of the Impact of Adsorption on Solid Surfaces for Protein Mechanics and Activity with a Coarse-Grained Representation. J Phys Chem B. 124:8516–8523.
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2006. Implications of the quaternary twist allosteric model for the physiology and pathology of nicotinic acetylcholine receptors. Proceedings of the National Academy of Sciences. 103:16965–16970.
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2011. Impact of Thermostats on Folding and Aggregation Properties of Peptides Using the Optimized Potential for Efficient Structure Prediction Coarse-Grained Model. J. Chem. Theory Comput.. 7:1502–1510.
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2003. Impact of the tail and mutations G131V and M129V on prion protein flexibility. Proteins-structure Function and Genetics. 51:258–265.
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2006. Impact of the mutation A21G (Flemish variant) on Alzheimer’s beta-amyloid dimers by molecular dynamics simulations. Biophys. J.. 91:3829–3840.
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2020. Impact of the Astaxanthin, Betanin, and EGCG Compounds on Small Oligomers of Amyloid Aβ Peptide.. J Chem Inf Model. 60(3):1399-1408.
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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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2020. Impact of A2T and D23N Mutations on Tetrameric Aβ42 Barrel within a Dipalmitoylphosphatidylcholine Lipid Bilayer Membrane by Replica Exchange Molecular Dynamics.. J Phys Chem B. 124(7):1175-1182.
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2006. An Immersive Visualization and Interaction Paradigm for Genomic Databases Exploration. Mediterranean Journal of Computers and Networks. 2:118–124.
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2005. Immersive graph-based visualization and exploration of biological data relationships. Data Sci. J.. 4:189–194.
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2004. Immersive Graph-based Visualization and Exploration of Biological Data. International CODATA Conference - The Information Society: New Horizons for Science.
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2004. Identification of the subunit-subunit interface of Xenopus Rad51.1 protein: Similarity to RecA. J. Mol. Biol.. 335:895–904.
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2008. Identification of Protein Interaction Partners and Protein-Protein Interaction Sites. J. Mol. Biol.. 382:1276–1289.
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2010. Intrinsic flexibility of B-DNA: the experimental TRX scale. Nucleic Acids Res.. 38:1034–1047.
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2012. Intermediate closed channel state(s) precede(s) activation in the ATP-gated P2X2 receptor. Channels (austin). 6:398–402.
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2014. Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assembly. Faraday Discuss.. 169:45–62.
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2006. Implications of the quaternary twist allosteric model for the physiology and pathology of nicotinic acetylcholine receptors. Proc. Natl. Acad. Sci. U.s.a.. 103:16965–16970.
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2006. Identification of two critical residues within the Cys-loop sequence that determine fast-gating kinetics in a pentameric ligand-gated ion channel. J. Mol. Neurosci.. 30:63–64.