Publications
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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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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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2004. Single-stranded breaks relax intrinsic curvature in DNA? Biochemistry. 43:8160–8168.
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2002. Spatial order in liquid crystals: Computer simulations of systems of ellipsoids. MORPHOLOGY OF CONDENSED MATTER: PHYSICS AND GEOMETRY OF SPATIALLY COMPLEX SYSTEMS. 600:172–186.
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2019. Stability Effect of Quinary Interactions Reversed by Single Point Mutations. Journal of the American Chemical Society. 141:4660-4669.
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2008. Statistics of time-limited ensembles of bent DNA conformations. J. Phys. Chem. B. 112:4975–4982.
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2017. String method solution of the gating pathways for a pentameric ligand-gated ion channel.. Proc Natl Acad Sci U S A. 114(21):E4158-E4167.
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2012. Structural and Spectroscopic Properties of Water around Small Hydrophobic Solutes. The Journal of Physical Chemistry B. 116:11695–11700.
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2006. Structural changes of region 1-16 of the Alzheimer disease amyloid beta-peptide upon zinc binding and in vitro aging. J. Biol. Chem.. 281:2151–2161.
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2009. Structural diversity of the soluble trimers of the human amylin(20-29) peptide revealed by molecular dynamics simulations. J. Chem. Phys.. 130:125101.
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2008. Structural Flexibility of a Helical Peptide Regulates Vibrational Energy Transport Properties. J. Phys. Chem. B. 112:15487–15492.
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2006. Structure and dynamics of hydrogen bonds in the interface of a C12E6 spherical micelle in water solution: a MD study at various temperatures. J. Phys. Chem. B. 110:18254–61.
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2005. Structure and energy landscape of a photoswitchable peptide: A replica exchange molecular dynamics study. Proteins: Struct., Funct., Bioinf.. 60:485–494.
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2018. Structure and function of natural proteins for water transport: general discussion.. Faraday Discuss. 209:83-95.
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2009. Structures and Thermodynamics of Alzheimer's Amyloid-beta A beta(16-35) Monomer and Dimer by Replica Exchange Molecular Dynamics Simulations: Implication for Full-Length A beta Fibrillation. J. Phys. Chem. B. 113:7668–7675.
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2012. Structures of A beta 17-42 Trimers in Isolation and with Five Small-Molecule Drugs Using a Hierarchical Computational Procedure. J. Phys. Chem. B. 116:8412–8422.
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2012. Structures of A beta 17-42 Trimers in Isolation and with Five Small-Molecule Drugs Using a Hierarchical Computational Procedure. J. Phys. Chem. B. 116:8412–8422.
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2006. Structures of soluble amyloid oligomers from computer simulations. Proteins: Struct., Funct., Bioinf.. 65:180–191.
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2006. Structures of soluble amyloid oligomers from computer simulations. Proteins: Struct., Funct., Bioinf.. 65:180–191.
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1986. A study of interaction of an O-specific polysaccharide from Pseudomonas fluorescense with antibodies. Bioorg. Chem.. 12:265–272.
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1999. Symplectic integration of closed chain rigid body dynamics with internal coordinate equations of motion. J. Chem. Phys.. 111:1407–1414.
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2012. Tightening of the ATP-binding sites induces the opening of P2X receptor channels. Embo J.. 31:2134–2143.
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2017. Tailoring protein nanomechanics with chemical reactivity. Nat Commun. 8:15658.