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    Results: 1 to 20 of 183

    1.

    Selected new developments in computational chemistry.

    Darden TA, Bartolotti L, Pedersen LG.

    Environ Health Perspect. 1996 Mar;104 Suppl 1:69-74. Review.PMID: 8722111 [PubMed - indexed for MEDLINE]Related articlesFree article

    2.

    An extended isolated molecule method and its applications to the design of new drugs: general aspects.

    Simas AM, Bruns RE, Brown RE.

    NIDA Res Monogr. 1978;(22):317-32. No abstract available. PMID: 101883 [PubMed - indexed for MEDLINE]Related articles

    3.

    Predicting biological effect as a function of the chemical structure and the primary physical and chemical properties of organic compounds.

    Andreyeshcheva NG.

    Environ Health Perspect. 1976 Feb;13:27-30.PMID: 1269504 [PubMed - indexed for MEDLINE]Related articlesFree article

    4.

    Recent developments of surface complexation models applied to environmental aquatic chemistry.

    Liu WX, Tang HX.

    J Environ Sci (China). 2001 Oct;13(4):422-34.PMID: 11723927 [PubMed - indexed for MEDLINE]Related articles

    5.

    QSPR models for various physical properties of carbohydrates based on molecular mechanics and quantum chemical calculations.

    Dyekjaer JD, Jónsdóttir SO.

    Carbohydr Res. 2004 Jan 22;339(2):269-80.PMID: 14698885 [PubMed - indexed for MEDLINE]Related articles

    6.

    [Prospects for the development of methods of predicting safe substance levels based on "structure-activity" relationships]

    Krasovskiĭ GN, Egorova NA.

    Vestn Akad Med Nauk SSSR. 1980;(7):88-95. Review. Russian. No abstract available. PMID: 6998177 [PubMed - indexed for MEDLINE]Related articles

    7.

    Computational approaches to determine drug solubility.

    Faller B, Ertl P.

    Adv Drug Deliv Rev. 2007 Jul 30;59(7):533-45. Epub 2007 May 26. Review.PMID: 17588703 [PubMed - indexed for MEDLINE]Related articles

    8.

    Classification of environmental estrogens by physicochemical properties using principal component analysis and hierarchical cluster analysis.

    Suzuki T, Ide K, Ishida M, Shapiro S.

    J Chem Inf Comput Sci. 2001 May-Jun;41(3):718-26.PMID: 11410051 [PubMed - indexed for MEDLINE]Related articles

    9.

    Molecular hologram derived quantitative structure-property relationships to predict physico-chemical properties of polychlorinated biphenyls.

    Wang X, Tang S, Liu S, Cui S, Wang L.

    Chemosphere. 2003 May;51(7):617-32.PMID: 12615116 [PubMed - indexed for MEDLINE]Related articles

    10.

    Evaluation of empirical versus non-empirical descriptors.

    Thomsen M, Carlsen L.

    SAR QSAR Environ Res. 2002 Jul;13(5):525-40.PMID: 12442769 [PubMed - indexed for MEDLINE]Related articles

    11.

    Model studies in molecular recognition.

    Rebek J Jr.

    Science. 1987 Mar 20;235(4795):1478-84.PMID: 3823899 [PubMed - indexed for MEDLINE]Related articles

    12.

    Predicting toxic effects of chemicals from their fundamental properties.

    Lundquist M.

    Am Ind Hyg Assoc J. 1988 May;49(5):A314-5. No abstract available. Erratum in: Am Ind Hyg Assoc J 1988 Oct;49(10):538. PMID: 3400582 [PubMed - indexed for MEDLINE]Related articles

    13.

    Quantitative molecular similarity analysis (QMSA) methods for property estimation: a comparison of property-based, arbitrary, and tailored similarity spaces.

    Basak SC, Gute BD, Mills D.

    SAR QSAR Environ Res. 2002 Dec;13(7-8):727-42.PMID: 12570049 [PubMed - indexed for MEDLINE]Related articles

    14.

    Thermodynamics of protein folding: a microscopic view.

    Lazaridis T, Karplus M.

    Biophys Chem. 2003;100(1-3):367-95. Review.PMID: 12646378 [PubMed - indexed for MEDLINE]Related articles

    15.

    Quantitative cationic-activity relationships for predicting toxicity of metals.

    Walker JD, Enache M, Dearden JC.

    Environ Toxicol Chem. 2003 Aug;22(8):1916-35. Review.PMID: 12924590 [PubMed - indexed for MEDLINE]Related articles

    16.

    Spark-source mass spectrometry: recent developments and applications. A review.

    Bacon JR, Ure AM.

    Analyst. 1984 Oct;109(10):1229-54. Review. No abstract available. PMID: 6395718 [PubMed - indexed for MEDLINE]Related articles

    17.

    Quantum mechanics simulation of protein dynamics on long timescale.

    Liu H, Elstner M, Kaxiras E, Frauenheim T, Hermans J, Yang W.

    Proteins. 2001 Sep 1;44(4):484-9.PMID: 11484226 [PubMed - indexed for MEDLINE]Related articles

    18.

    Advances with supercritical fluids.

    Hauthal WH.

    Chemosphere. 2001 Apr;43(1):123-35. Review.PMID: 11233819 [PubMed - indexed for MEDLINE]Related articles

    19.

    From computational quantum chemistry to computational biology: experiments and computations are (full) partners.

    Ma B, Nussinov R.

    Phys Biol. 2004 Dec;1(3-4):P23-6.PMID: 16204832 [PubMed - indexed for MEDLINE]Related articles

    20.

    Dynamics of clusters: from elementary to biological structures.

    Cheng PY, Baskin JS, Zewail AH.

    Proc Natl Acad Sci U S A. 2006 Jul 11;103(28):10570-6. Epub 2006 Jun 1. Review.PMID: 16740669 [PubMed - indexed for MEDLINE]Related articlesFree article

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