Export 20 results:Author Title [ Type] Year
Filters: Keyword is Models, Molecular [Clear All Filters]
13,13-Dimethyl-des-C,D analogues of (20S)-1α,25-dihydroxy-2-methylene-19-norvitamin D₃ (2MD): total synthesis, docking to the VDR, and biological evaluationBioorganic & Medicinal Chemistry 19, 7205-20, 2011.
2-Ethyl and 2-ethylidene analogues of 1alpha,25-dihydroxy-19-norvitamin D(3): synthesis, conformational analysis, biological activities, and docking to the modeled rVDR ligand binding domain.Journal of Medicinal Chemistry 45, 3366-80, 2002.
2-Methylene analogs of 1alpha-hydroxy-19-norvitamin D3: synthesis, biological activities and docking to the ligand binding domain of the rat vitamin D receptorThe Journal of Steroid Biochemistry and Molecular Biology 89-90, 13-7, 2004.
Clustering as a supporting tool for structural drug designActa Poloniae Pharmaceutica. Drug Research 63, 436-8, 2006.
Computational analysis of the active sites in binary and ternary complexes of the vitamin D receptorThe Journal of Steroid Biochemistry and Molecular Biology 103, 305-9, 2007.
Dodging the crisis of folding proteins with knots.Proceedings of the National Academy of Sciences of the United States of America 106, 3119-24, 2009.
Energy landscape of knotted protein folding.Proceedings of the National Academy of Sciences of the United States of America 109, 17783-8, 2012.
Mechanical strength of 17,134 model proteins and cysteine slipknots.PLoS Comput Biol 5, e1000547, 2009.
Model of three-dimensional structure of VDR bound with Vitamin D3 analogs substituted at carbon-2The Journal of Steroid Biochemistry and Molecular Biology 89-90, 107-10, 2004.
Monte Carlo simulations of protein folding. I. Lattice model and interaction schemeProteins 18, 338-52, 1994.
Selection of optimal variants of Gō-like models of proteins through studies of stretching.Biophys J 95, 3174-91, 2008.
Slipknotting upon native-like loop formation in a trefoil knot protein.Proceedings of the National Academy of Sciences of the United States of America 107, 15403-8, 2010.
Solvent polarity and hydrogen-bonding effects on the nitrogen NMR shieldings of N-nitrosamines and DFT calculations of the shieldings of C-, N-, and O-nitroso systemsJournal of Magnetic Resonance 164, 212-9, 2003.