Biblio
Found 297 results
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2013. Mechanism and kinetics of acetyl-lysine binding to bromodomains. Journal of Chemical Theory and Computation. 9(9):4225-4232.
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2013. Methylations of tryptophan-modified naphthoquinone affect its inhibitory potential toward Aβ aggregation. The Journal of Physical Chemistry B. 117(6):1780-1789.
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2013. New insights into the folding of a β-sheet miniprotein in a reduced space of collective hydrogen bond variables: Application to a hydrodynamic analysis of the folding flow. The Journal of Physical Chemistry B. 117(20):6092-6105.
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2013. Optimization of inhibitors of the tyrosine kinase EphB4. 2. Cellular potency improvement and binding mode validation by X-ray crystallography. Journal of Medicinal Chemistry. 56(1):84-96.
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2013. A scalable algorithm to order and annotate continuous observations reveals the metastable states visited by dynamical systems. Computer Physics Communications. 184(11):2446-2453.
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2012. 50 years of Lifson–Roig models: Application to molecular simulation data. Journal of Chemical Theory and Computation. 8(1):363-373.
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2012. Complexity in protein folding: Simulation meets experiment. Current Physical Chemistry. 2(1):4-11.
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2012. Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics. ACS Medicinal Chemistry Letters. 3(10):834-838.
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2012. Discovery of tyrosine kinase inhibitors by docking into an inactive kinase conformation generated by molecular dynamics. ChemMedChem. 7(11):1983-1990.
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2012. Distribution of reciprocal of interatomic distances: A fast structural metric. Journal of Chemical Theory and Computation. 8(8):2930-2937.
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2012. Efficient construction of mesostate networks from molecular dynamics trajectories. Journal of Chemical Theory and Computation. 8(2):1108-1120.
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2012. Free energy guided sampling. Journal of Chemical Theory and Computation. 8(6):2134-2140.
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2012. How does Darunavir prevent HIV-1 protease dimerization? Journal of Chemical Theory and Computation. 8(5):1786-1794.
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2012. Inhibition of interdomain motion in g-actin by the natural product latrunculin: A molecular dynamics study. Proteins: Structure, Function, and Bioinformatics. 80(8):1998-2008.
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2012. Mechanisms and kinetics of amyloid aggregation investigated by a phenomenological coarse-grained model. Computational Modeling of Biological Systems: Modeling Macromolecular Assemblies. :191-214.
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2012. Optimization of designed armadillo repeat proteins by molecular dynamics simulations and NMR spectroscopy. Protein Science. 21(9):1298-1314.
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2012. Peptide binding to the PDZ3 domain by conformational selection. Proteins: Structure, Function, and Bioinformatics. 80(11):2562-2572.
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2012. Phenylalanine assembly into toxic fibrils suggests amyloid etiology in phenylketonuria. Nature Chemical Biology. 8(8):701-706.
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2012. Photocontrol of reversible amyloid formation with a minimal-design peptide. The Journal of Physical Chemistry B. 116(30):8961-8973.
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2012. Ultrametricity in protein folding dynamics. Journal of Chemical Theory and Computation. 8(5):1580-1588.
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2011. Delineation of folding pathways of a β-sheet miniprotein. The Journal of Physical Chemistry B. 115(44):13065-13074.
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2011. Disordered binding of small molecules to Aβ(12-28). The Journal of Biological Chemistry. 286(48):41578-41588.
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2011. Dynamics in the active site of β-secretase: A network analysis of atomistic simulations. Biochemistry. 50(43):9328-9339.
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2011. Equilibrium distribution from distributed computing (simulations of protein folding). The Journal of Physical Chemistry B. 115(19):6358-6365.
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2011. The free energy landscape of small molecule unbinding. PLoS Computational Biology. 7(2):e1002002.