Publications
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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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2002. Insight into protein topology from Monte Carlo simulations. J. Chem. Phys.. 117:3499–3503.
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2009. Exploring amyloid aggregates with the OPEP coarse-grained force field. Abstracts of Papers of the American Chemical Society. 238
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1993. COMPARISON OF THE IR AND RAMAN VIBRATIONAL FREQUENCIES AND INTENSITIES OF ALKANES USING THE AMBER AND SPASIBA FORCE-FIELDS - APPLICATION TO ETHANE, AND GAUCHE-N-BUTANE AND TRANS-N-BUTANE. J. Mol. Struct.. 295:223–232.
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2004. Early steps of amyloid-petide oligomerisation explored by simulations. Neurobiol. Aging. 25:S143.
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1998. The loop opening/closing motion of the enzyme triosephosphate isomerase. Biophys. J.. 74:72–81.
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1997. Folding a 20 amino acid alpha beta peptide with the diffusion process-controlled Monte Carlo method. J. Chem. Phys.. 107:1941–1947.
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2013. coarse-grained models for protein folding ang aggregation. Methods Mol. Biol.. 924:585–600.
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1994. A TRUNCATED NEWTON MINIMIZER ADAPTED FOR CHARMM AND BIOMOLECULAR APPLICATIONS. J. Comput. Chem.. 15:532–552.
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1993. THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF A SERIES OF ALKANES USING THE SPASIBA FORCE-FIELD. J. Mol. Struct.. 295:203–221.
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2001. Evidence that the 127-164 region of prion proteins has two equi-energetic conformations with beta or alpha features. Biophys. J.. 81:1657–1665.
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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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1999. From polypeptide sequences to structures using Monte Carlo simulations and an optimized potential. J. Chem. Phys.. 111:2301–2310.
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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. Ab initio prediction of polypeptide structure from its sequence. Comput. Phys. Commun.. 122:139–140.
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2007. Coarse-grained protein molecular dynamics simulations. J. Chem. Phys.. 126:025101.
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1987. Allosteric interpretation of the oxygen-binding reaction of human hemoglobin tetramers. Biochemistry. 26:4003–4008.
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2015. Inhibition of protein aggregation and amyloid formation by small molecules. Curr. Opin. Struct. Biol.. 30:50–56.
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2017. Why Is Research on Amyloid-β Failing to Give New Drugs for Alzheimer's Disease? ACS Chem Neurosci. 8(7):1435-1437.
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2018. Breaking down cellulose fibrils with a mid-infrared laser. Cellulose. 25:5553–5568.
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2008. Energy landscapes of the monomer and dimer of the Alzheimer's peptide A beta(1-28). J. Chem. Phys.. 128:125108.
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1993. Investigation of conformational equilibrium of polypeptides by internal coordinate stochastic dynamics: Met-enkephalin. J. Biomol. Struct. Dyn.. 10:143–167.