Publications
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1995. A NEW SPECTROSCOPIC MOLECULAR MECHANICS FORCE-FIELD - PARAMETERS FOR PROTEINS. J. Chem. Phys.. 102:8586–8605.
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2008. Simulating the early steps of amyloid fibril formation and disassembly. Publication Series of the John von Neumann Institute for Computing NIC Series. 40:7–12.
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2005. Following the aggregation of amyloid-forming peptides by computer simulations.. Abstracts of Papers of the American Chemical Society. 229:U735.
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1999. From polypeptide sequences to structures using Monte Carlo simulations and an optimized potential. J. Chem. Phys.. 111:2301–2310.
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2007. Coarse-grained protein molecular dynamics simulations. J. Chem. Phys.. 126:025101.
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1999. Ab initio prediction of polypeptide structure from its sequence. Comput. Phys. Commun.. 122:139–140.
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2003. Role of supersecondary structural elements in protein G folding. J. Chem. Phys.. 119:4940–4944.
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1995. LONG TIMESTEP DYNAMICS OF PEPTIDES BY THE DYNAMICS DRIVER APPROACH. Proteins-structure Function and Genetics. 21:282–302.
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2000. Ab initio polypeptide structure prediction. Theor. Chem. Acc.. 104:1–6.
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1998. Finding the low-energy forms of avian pancreatic polypeptide with the diffusion-process-controlled Monte Carlo method. J. Chem. Phys.. 109:1567–1574.
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2020. Tau R3-R4 Domain Dimer of the Wild Type and Phosphorylated Ser356 Sequences. I. In Solution by Atomistic Simulations.. J Phys Chem B.
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1991. EFFECT OF UREY-BRADLEY-SHIMANOUCHI FORCE-FIELD ON THE HARMONIC DYNAMICS OF PROTEINS. Proteins-structure Function and Genetics. 11:120–132.
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2000. Predicting helical hairpins from sequences by Monte Carlo simulations. J. Comput. Chem.. 21:582–589.
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1993. INFLUENCE OF THE SPECTROSCOPIC POTENTIAL-ENERGY FUNCTION SPASIBA ON MOLECULAR-DYNAMICS OF PROTEINS - COMPARISON WITH THE AMBER POTENTIAL. Theochem-journal of Molecular Structure. 105:55–64.
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1993. HARMONIC AND MOLECULAR-DYNAMICS OF N-OCTANE - COMPARISON BETWEEN THE AMBER AND SPASIBA FORCE-FIELDS. J. Mol. Struct.. 295:233–244.
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1997. A diffusion process-controlled Monte Carlo method for finding the global energy minimum of a polypeptide chain .1. Formulation and test on a hexadecapeptide. J. Chem. Phys.. 106:5260–5270.
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2000. Generating ensemble averages for small proteins from extended conformations by Monte Carlo simulations. Phys. Rev. Lett.. 85:206–209.
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1990. A VIBRATIONAL MOLECULAR-FORCE FIELD OF MODEL COMPOUNDS WITH BIOLOGICAL INTEREST .1. HARMONIC DYNAMICS OF CRYSTALLINE UREA AT 123-K. J. Comput. Chem.. 11:560–568.
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1989. CONFORMATIONAL STUDIES OF NEUROACTIVE LIGANDS .1. FORCE-FIELD AND VIBRATIONAL-SPECTRA OF CRYSTALLINE ACETYLCHOLINE. J. Phys. Chem.. 93:1338–1350.
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2014. Theoretical study of the NLO responses of some natural and unnatural amino acids used as probe molecules. J. Mol. Model.. 20:2388.
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2012. Theoretical study on a series of push-pull molecules grafted on methacrylate copolymers serving for nonlinear optics. Int. J. Quantum Chem.. 112:2735–2742.
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2009. New Insight into the interaction between erbin and smad3: a non-classical binding interface for the erbin PDZ domain. Biochem. Biophys. Res. Commun.. 378:360–365.
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2009. Complex molecular assemblies at hand via interactive simulations. J. Comput. Chem.. 30:2375–2387.
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2010. Multi-resolution approach for interactively locating functionally linked ion binding sites by steering small molecules into electrostatic potential maps using a haptic device. Pac. Symp. Biocomput.. :205–215.
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2018. Dystrophin's central domain forms a complex filament that becomes disorganized by in-frame deletions.. J Biol Chem. 293(18):6637-6646.