Publications
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2003. Sampling the complex energy landscape of a simple beta-hairpin. J. Chem. Phys.. 119:6403–6406.
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2004. Sampling the self-assembly pathways of KFFE hexamers. Biophys. J.. 87:3648–3656.
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2020. Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153
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1992. Schematic methods for probabilistic enzyme kinetics. J. Theor. Biol.. 155:387–407.
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2020. Scruter les molécules en réalité virtuelle, pour quoi faire ? L'Actualité Chimique. (448):23–26.
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2008. Searching for Homology by Filaments of RecA-like Proteins. Genome Dynamics & Stability. Recombination and Meiosis. Models, Means and Evolution:65–89.
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2018. Segmentation and the Entropic Elasticity of Modular Proteins. J Phys Chem Lett. 9:4707-4713.
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2008. Self-assembly of amyloid-forming peptides by molecular dynamics simulations. Front. Biosci.. 13:5681–5692.
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2008. Self-assembly of the beta 2-microglobulin NHVTLSQ peptide using a coarse-grained protein model reveals beta-barrel species. J. Phys. Chem. B. 112:4410–4418.
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2018. Semantics for an Integrative and Immersive Pipeline Combining Visualization and Analysis of Molecular Data.. J Integr Bioinform. 15(2)
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2000. Separation of radioactive cations by liquid-liquid extraction: computer simulations of water / oil solutions of salts and ionophores. Proceedings of the Euradwaste 1999 conference. :390–393.
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2001. Sheep prion protein synthetic peptide spanning helix 1 and beta-strand 2 (residues 142-166) shows beta-hairpin structure in solution. J. Biol. Chem.. 276:46364–46370.
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2010. Side-chain rotamer transitions at protein-protein interfaces. Proteins: Struct., Funct., Bioinf.. 78:3219–25.
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1995. Significance of bound water to local chain conformations in protein crystals. Proc. Natl. Acad. Sci. U.s.a.. 92:7600–7604.
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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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2011. Simulation of the Oligomerization Pathway for Different Alloforms of the Amyloid Beta Protein Related to Alzheimer's Disease. Biophys. J.. 100:401.
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2011. Simulation of transient infrared spectra of a photoswitchable peptide. J. Chem. Phys.. 135
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2010. Single-spanning transmembrane domains in cell growth and cell-cell interactions: More than meets the eye? Cell Adh. Migr.. 4:313–324.
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2004. Single-stranded breaks relax intrinsic curvature in DNA? Biochemistry. 43:8160–8168.
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2019. Slow extension of the invading DNA strand in a D-loop formed by RecA-mediated homologous recombination may enhance recognition of DNA homology. J Biol Chem. 294:8606-8616.
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2017. Small static electric field strength promotes aggregation-prone structures in amyloid-β(29-42).. J Chem Phys. 146(14):145101.
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2017. Smoothed biasing forces yield unbiased free energies with the extended-system Adaptive Biasing Force method. J. Phys. Chem. B. 121(15):3676–3685.
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1998. A soft, mean–field potential derived from crystal contacts for predicting protein–protein interactions. J. Mol. Biol.. 283:1037–1047.
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1995. Solution structure of oligonucleotides covalently linked to a psoralen derivative.. Nucleic Acids Res.. 23:788–795.