Binding of antitumor ruthenium complexes to DNA and proteins: a theoretical approach.

Photodissociation of a ruthenium(II) arene complex and its subsequent interactions with biomolecules: a density functional theory study. J Mol Model (2012) 0.76

Emerging protein targets for anticancer metallodrugs: inhibition of thioredoxin reductase and cathepsin B by antitumor ruthenium(II)-arene compounds. J Med Chem (2008) 0.95

Activity of matrix metallo proteinases (MMPs) and the tissue inhibitor of MMP (TIMP)-1 in electromagnetic field-exposed THP-1 cells. J Cell Physiol (2012) 0.92

A tetranuclear 3d-4f single molecule magnet: [CuIILTbIII(hfac)2]2. J Am Chem Soc (2004) 0.88

Nature of copper(II)-lanthanide(III) magnetic interactions and generation of a large magnetic moment with magnetic anisotropy of 3d-4f cyclic cylindrical tetranuclear complexes [CuIILLnIII(hfac)2]2, (H3L = 1-(2-hydroxybenzamido)-2-(2-hydroxy-3-methoxybenzylideneamino)ethane and Hhfac = hexafluoroacetylacetone, LnIII = Eu, Gd, Tb, Dy). Inorg Chem (2003) 0.87

Targeting aquaporin function: potent inhibition of aquaglyceroporin-3 by a gold-based compound. PLoS One (2012) 0.85

pH-Dependent Monomer <--> Oligomer Interconversion of Copper(II) Complexes with N-(2-R-imidazol-4-ylmethylidene)-2-aminoethylpyridine (R = Methyl, Phenyl). Inorg Chem (1999) 0.84

Rearrangement of N-aryl-2-vinylaziridines to benzoazepines and dihydropyrroles: a synthetic and theoretical study. Chemistry (2009) 0.83

Aquaporin inhibition by gold(III) compounds: new insights. ChemMedChem (2013) 0.83

Rationalization of the inhibition activity of structurally related organometallic compounds against the drug target cathepsin B by DFT. Dalton Trans (2010) 0.81

Metal complexes containing allenylidene and higher cumulenylidene ligands: a theoretical perspective. Acc Chem Res (2011) 0.80

Calcium binding promotes prion protein fragment 90-231 conformational change toward a membrane destabilizing and cytotoxic structure. PLoS One (2012) 0.80

Structural insight into peroxisome proliferator-activated receptor gamma binding of two ureidofibrate-like enantiomers by molecular dynamics, cofactor interaction analysis, and site-directed mutagenesis. J Med Chem (2010) 0.80

Predicting the outcome of artificial nutrition by clinical and functional indices. Nutrition (2008) 0.80

Atom-bond pairwise additive representation for halide-benzene potential energy surfaces: an ab initio validation study. J Phys Chem A (2009) 0.79

Synthesis, biological evaluation, and docking studies of N-substituted acetamidines as selective inhibitors of inducible nitric oxide synthase. J Med Chem (2009) 0.79

Effect of nutritional status on clinical outcome in a population of geriatric rehabilitation patients. Aging Clin Exp Res (2004) 0.79

Photophysical properties of [Ru(phen)2(dppz)]2+ intercalated into DNA: an integrated Car-Parrinello and TDDFT study. J Am Chem Soc (2005) 0.79

TiCl4-promoted condensation of methyl acetoacetate, isobutyraldehyde, and indole: a theoretical and experimental study. Phys Chem Chem Phys (2015) 0.78

Theoretical study of alkali cation-benzene complexes: potential energy surfaces and binding energies with improved results for rubidium and cesium. J Phys Chem A (2006) 0.78

N-Substituted acetamidines and 2-methylimidazole derivatives as selective inhibitors of neuronal nitric oxide synthase. Bioorg Med Chem Lett (2010) 0.78

High level theoretical study of benzene-halide adducts: the importance of C-H-anion hydrogen bonding. J Phys Chem A (2009) 0.78

Facile activation of dihydrogen by a phosphinito-bridged Pt(I)-Pt(I) complex. J Am Chem Soc (2010) 0.78

Selective inhibition of iNOS by benzyl- and dibenzyl derivatives of N-(3-aminobenzyl)acetamidine. ChemMedChem (2011) 0.77

Serine O-sulfation probed by IRMPD spectroscopy. Phys Chem Chem Phys (2015) 0.77

Poly(ADP-ribose)-polymerase-catalyzed hydrolysis of NAD+: QM/MM simulation of the enzyme reaction. ChemMedChem (2006) 0.76

Binding of GSH conjugates to π-GST: a cross-docking approach. J Mol Graph Model (2011) 0.76

A 2D layered spin crossover complex constructed by NH...Cl- hydrogen bonds: [FeIIH3LMe]Cl.I3 (H3LMe = tris[2-(((2-methylimidazoyl-4-yl)methylidene)amino)ethyl]amine. Inorg Chem (2005) 0.75

Selective functionalization of the Si(100) surface by a bifunctional alkynylamine molecule: density functional study of the switching adsorption linkage. 2. J Phys Chem B (2006) 0.75

Aquation of the ruthenium-based anticancer drug NAMI-A: a density functional study. J Phys Chem B (2008) 0.75

Condensation of beta-diester titanium enolates with carbonyl substrates: a combined DFT and experimental investigation. Chemistry (2009) 0.75

Pt-Mo and Pt-W mixed-metal clusters with chelating or bridging diphosphine short-bite ligands (Ph2P)2NH and (Ph2P)2N(CH2)9CH3: a combined synthetic and theoretical study. Inorg Chem (2012) 0.75

Activation of carboplatin by carbonate: a theoretical investigation. Dalton Trans (2012) 0.75

Synthesis, structure, luminescence, and magnetic properties of a single-ion magnet "mer"-[tris(N-[(imidazol-4-yl)-methylidene]-DL-phenylalaninato)terbium(III) and related "fac"-DL-alaninato derivative. Inorg Chem (2014) 0.75

Synthesis and magnetic properties of heterometal cyclic tetranuclear complexes [Cu(II)LM(II)(hfac)]2 (M(II) = Zn, Cu, Ni, Co, Fe, Mn; H3L = 1-(2-hydroxybenzamido)-2-((2-hydroxy-3-methoxybenzylidene)amino)ethane; Hhfac = hexafluoroacetylacetone). Inorg Chem (2003) 0.75

Prediction of the PPARα agonism of fibrates by combined MM-docking approaches. J Mol Graph Model (2011) 0.75

Acetylene to vinylidene rearrangements on electron rich d6 metal centers: a density functional study. Dalton Trans (2004) 0.75

Investigation of the N-BP Binding at FPPS by Combined Computational Approaches. Med Chem (2015) 0.75

Site selectivity in the protonation of a phosphinito bridged Pt(I)-Pt(I) complex: a combined NMR and density-functional theory mechanistic study. Inorg Chem (2008) 0.75

Nonradical mechanisms for the uncatalyzed thermal functionalization of silicon surfaces by alkenes and alkynes: a density functional study. Langmuir (2006) 0.75

Ferromagnetic NiII-GdIII interactions in complexes with NiGd, NiGdNi, and NiGdGdNi cores supported by tripodal ligands. Chem Commun (Camb) (2004) 0.75

Synthesis, structures, and magnetic properties of face-sharing heterodinuclear Ni(II)-Ln(III) (Ln = Eu, Gd, Tb, Dy) complexes. Inorg Chem (2008) 0.75

IRMPD spectroscopy of protonated S-nitrosocaptopril, a biologically active, synthetic amino acid. Phys Chem Chem Phys (2010) 0.75

Carbonato-bridged Ni(II)2Ln(III)2 (Ln(III) = Gd(III), Tb(III), Dy(III)) complexes generated by atmospheric CO2 fixation and their single-molecule-magnet behavior: [(μ4-CO3)2{Ni(II)(3-MeOsaltn)(MeOH or H2O)Ln(III)(NO3)}2]·solvent [3-MeOsaltn = N,N'-bis(3-methoxy-2-oxybenzylidene)-1,3-propanediaminato]. Inorg Chem (2013) 0.75

Synthesis, structure, luminescent, and magnetic properties of carbonato-bridged Zn(II)2Ln(III)2 complexes [(μ4-CO3)2{Zn(II)L(n)Ln(III)(NO3)}2] (Ln(III) = Gd(III), Tb(III), Dy(III); L(1) = N,N'-bis(3-methoxy-2-oxybenzylidene)-1,3-propanediaminato, L(2) = N,N'-bis(3-ethoxy-2-oxybenzylidene)-1,3-propanediaminato). Inorg Chem (2013) 0.75

Hydrido phosphanido bridged polynuclear complexes obtained by protonation of a phosphinito bridged Pt(I) complex with HBF4 and HF. Inorg Chem (2011) 0.75

Syntheses, structures, and magnetic properties of acetato- and diphenolato-bridged 3d-4f binuclear complexes [M(3-MeOsaltn)(MeOH)x(ac)Ln(hfac)2] (M = Zn(II), Cu(II), Ni(II), Co(II); Ln = La(III), Gd(III), Tb(III), Dy(III); 3-MeOsaltn = N,N'-bis(3-methoxy-2-oxybenzylidene)-1,3-propanediaminato; ac = acetato; hfac = hexafluoroacetylacetonato; x = 0 or 1). Inorg Chem (2013) 0.75

Investigation of the HPLC response of NSAIDs by fractional experimental design and multivariate regression analysis. Response optimization and new retention parameters. J Pharm Biomed Anal (2009) 0.75

Cisplatin and transplatin interaction with methionine: bonding motifs assayed by vibrational spectroscopy in the isolated ionic complexes. Phys Chem Chem Phys (2017) 0.75

A variety of spin-crossover behaviors depending on the counter anion: two-dimensional complexes constructed by NH...Cl- hydrogen bonds, [FeIIH3LMe]Cl.X (X = PF6 -, AsF6 -, SbF6 -, CF3SO3 -; H3L(Me) = Tris[2-{[(2-methylimidazol-4-yl)methylidene]amino}ethyl]amine). Chemistry (2006) 0.75

Stereoselectivity by enantiomeric inhibitors of matrix metalloproteinase-8: new insights from molecular dynamics simulations. J Med Chem (2007) 0.75

Effect of ring size on the tautomerization and ionization reaction of cyclic 2-nitroalkanones: an experimental and theoretical study. J Org Chem (2012) 0.75

Photo-isomerisation of alkenyl complexes of platinum(II): structural, spectroscopic, kinetic and computational investigations. Dalton Trans (2013) 0.75

Crystal field splitting of the ground state of terbium(III) and dysprosium(III) complexes with a triimidazolyl tripod ligand and an acetate determined by magnetic analysis and luminescence. Inorg Chem (2014) 0.75

Ferro- and antiferromagnetic interactions in face-sharing trioctahedral Ni(II)Mn(II)Ni(II) and Ni(II)Fe(III)Ni(II) complexes with the same 1-5/2-1 spin system. Chem Commun (Camb) (2006) 0.75

Reactivity of a phosphinito-bridged PtI-PtI complex with nucleophiles: substitution versus addition. Inorg Chem (2008) 0.75

Magnetic interactions in CuII-LnIII cyclic tetranuclear complexes: is it possible to explain the occurrence of SMM behavior in CuII-TbIII and CuII-DyIII complexes? Inorg Chem (2007) 0.75

Exploring the conformational variability in the heme b propionic acid side chains through the effect of a biological probe: a study of the isolated ions. J Phys Chem B (2015) 0.75

Estimation of the PPARα agonism of fibrates by a combined MM-docking approach. Methods Mol Biol (2013) 0.75