Publications
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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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1998. Folding and Aggregation of Designed Protein Chains. Proc. Natl. Acad. Sci. Usa. 95:12930–1293.
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1998. Hydration and recognition of methylated CpG steps in DNA. Embo J.. 17:2709–2718.
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1998. Hierarchy of fast motions in protein dynamics. J. Phys. Chem. B. 102:473–479.
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1998. The loop opening/closing motion of the enzyme triosephosphate isomerase. Biophys. J.. 74:72–81.
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1998. A model for parallel triple helix formation by RecA: single-single association with a homologous duplex via the minor groove. J. Biomol. Struct. Dyn.. 16:535–46.
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1998. Symmetry and chirality in topoisomerase II-DNA crossover recognition. J. Mol. Biol.. 284:1289–1299.
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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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1999. Ab initio prediction of polypeptide structure from its sequence. Comput. Phys. Commun.. 122:139–140.
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1999. DNA structure and polymerase fidelity. J. Mol. Biol.. 293:835–853.
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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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1999. Internal correlations in minor groove profiles of experimental and computed B-DNA conformations. J. Mol. Biol.. 290:373–377.
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1999. Left-handed DNA crossovers. Implications for DNA-DNA recognition and structural alterations. J. Biomol. Struct. Dyn.. 16:775–785.
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1999. A molecular model for RecA-promoted strand exchange via parallel triple-stranded helices. Biophys. J.. 77:1562–76.
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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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2000. Ab initio polypeptide structure prediction. Theor. Chem. Acc.. 104:1–6.
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2000. Calix[4]arenes as selective extracting agents. An NMR dynamic and conformational investigation of the lanthanide(III) and thorium(IV) complexes. Inorg. Chem.. 39:2033–2041.
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2000. Cation coordination by calix[4]arenes bearing amide and/or phosphine oxide pendant groups: how many arms are needed to bind Li+ vs. Na+? A combined NMR and molecular dynamics study Journal of the Chemical Society-perkin Transactions 2. :1315–1321.
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2000. Complexation of M3+ lanthanide cations by calix[4]arene-CMPO ligands: A molecular dynamics study in methanol solution and at a water/chloroform interface. Supramol. Chem.. 12:27+.
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2000. Dependence of NMR isotropic shift averages and nuclear shielding tensors on the internal rotation of the functional group X about the C-X bond in seven simple vinylic derivatives H2C=CH-X. Mol. Phys.. 98:329–342.
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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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2000. Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands: a quantum mechanics study. J. Alloys Compd.. 303:104–111.
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2000. Interfacial features of assisted liquid-liquid extraction of uranyl and cesium salts: a molecular dynamics investigation. ACS Symposium Series 757. :71–85.