Publications
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Author Title Type [ Year
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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. 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
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2016. Lattice model for amyloid peptides: OPEP force field parametrization and applications to the nucleus size of Alzheimer’s peptides. J. Chem. Phys.. 144
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2016. MP2 and DFT studies of beta-D-neocarrabiose and beta-D-neocarrabiose monohydrate. Comput. Theor. Chem.. 1091:24–30.
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2016. Multiscale simulation of molecular processes in cellular environments. Philosophical Transactions of the Royal Society A-mathematical Physical and Engineering Sciences. 374
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2016. Nonequilibrium all-atom molecular dynamics simulation of the bubble cavitation and application to dissociate amyloid fibrils. J. Chem. Phys.. 145
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2016. Non-equivalent binding sites for Abeta1-40 on PrP determine the oligomerisation pathway. Prion. 10:S40.
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2016. Non-equivalent binding sites for Abeta1-40 on PrP determine the oligomerisation pathway. Prion. 10:S40.
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2016. A Novel Bifunctional Alkylphenol Anesthetic Allows Characterization of gamma-Aminobutyric Acid, Type A (GABAA), Receptor Subunit Binding Selectivity in Synaptosomes.. J. Biol. Chem. 291:20473–86.
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2016. PEP-FOLD3: faster denovo structure prediction for linear peptides in solution and in complex. Nucleic Acids Res.. 44:W449-W454.
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2016. Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses. Phys. Chem. Chem. Phys.. 18:11951–11958.
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2016. Sites of Anesthetic Inhibitory Action on a Cationic Ligand-Gated Ion Channel. Structure. 24a:595–605.
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2016. Toward Microscopic Simulations of Proteins in Cell-Like Environments. Biophys. J.. 110:386A.
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2017. Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects. J Phys Chem B.
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2017. ATP hydrolysis provides functions that promote rejection of pairings between different copies of long repeated sequences. Nucleic Acids Res. 45:8448-8462.
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2017. A Computational Methodology to Overcome the Challenges Associated With the Search for Specific Enzyme Targets to Develop Drugs Against.. Bioinform Biol Insights. 11:1177932217712471.
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2017. Conformational Ensembles of the Wild-Type and S8C Aβ1-42 Dimers.. J Phys Chem B. 121(11):2434-2442.
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2017. Determinants of neuroglobin plasticity highlighted by joint coarse-grained simulations and high pressure crystallography. Sci Rep. 7:1858.
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2017. Fast coarse-grained model for RNA titration.. J Chem Phys. 146(3):035101.
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2017. Fast coarse-grained model for RNA titration.. J Chem Phys. 146(3):035101.