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- Pogocki, D; Ghezzo-Schoneich, E; Schoneich, C

Conformational flexibility controls proton transfer between the methioninehydroxy sulfuranyl radical and the N-terminal amino group in Thr-(X)(n)-Met peptides*JOURNAL OF PHYSICAL CHEMISTRY B*

- Rocchia, W; Alexov, E; Honig, B

Extending the applicability of the nonlinear Poisson-Boltzmann equation: Multiple dielectric constants and multivalent ions*JOURNAL OF PHYSICAL CHEMISTRY B*

- Cho, KH; Kang, YK; No, KT; Scheraga, HA

A fast method for calculating geometry-dependent net atomic charges for polypeptides*JOURNAL OF PHYSICAL CHEMISTRY B*

- Marklund, GT; Karlsson, T

Characteristics of the auroral particle acceleration in the upward and downward current regions*PHYSICS AND CHEMISTRY OF THE EARTH PART C-SOLAR-TERRESTIAL AND PLANETARY SCIENCE*

- de Almeida, KJ; Coutinho, K; de Almeida, WB; Rocha, WR; Canuto, S

A Monte Carlo-quantum mechanical study of the solvatochromism of pyrimidine in water and in carbon tetrachloride*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Billeter, SR; Hanser, CFW; Mordasini, TZ; Scholten, M; Thiel, W; van Gunsteren, WF

Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Perez-Lustres, JL; Brauer, M; Mosquera, M; Clark, T

Ground-state tautomerism and rotational isomerization in 4,5-dimethyl-2-(2-hydroxyphenyl)imidazole in the gas phase and in polar solvents: a theoretical study of the aromaticity, intramolecular hydrogen-bond strength and differential solute-solvent interactions*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

J.L. Perez-Lustres*et al.*, "Ground-state tautomerism and rotational isomerization in 4,5-dimethyl-2-(2-hydroxyphenyl)imidazole in the gas phase and in polar solvents: a theoretical study of the aromaticity, intramolecular hydrogen-bond strength and differential solute-solvent interactions",*PHYS CHEM P*, 3(17), 2001, pp. 3569-3579 - Tielens, F; Geerlings, P

An ab initio study of adsorption related properties of diatomic molecules in zeolites*JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL*

- Fedorowicz, A; Jezierska, A; Ryng, S

Quantum-chemical study of relationships between immunological activity andmolecular structure of 5-amino-3-methylisoxazole-4-carboxylic acid phenylamides.*INTERNET JOURNAL OF CHEMISTRY*

- Chattaraj, PK

Chemical reactivity and selectivity: Local HSAB principle versus frontier orbital theory*JOURNAL OF PHYSICAL CHEMISTRY A*

- Jang, YH; Sowers, LC; Cagin, T; Goddard, WA

First principles calculation of pK(a) values for 5-substituted uracils*JOURNAL OF PHYSICAL CHEMISTRY A*

- Tu, YQ; Laaksonen, A

Atomic charges in molecular mechanical force fields: A theoretical insight- art. no. 026703*PHYSICAL REVIEW E*

- Politzer, P; Murray, JS

Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials*FLUID PHASE EQUILIBRIA*

- Zou, JW; Shang, ZC; Yu, QS

A quantitative structure-property relationship study on laser-induced Kerrconstants for pure liquids*CHINESE JOURNAL OF STRUCTURAL CHEMISTRY*

- Tang, P; Zubryzcki, I; Xu, Y

Ab initio calculation of structures and properties of halogenated general anesthetics: Halothane and sevoflurane*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Kristyan, S; Csonka, GI

Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Basma, M; Sundara, S; Calgan, D; Vernali, T; Woods, RJ

Solvated ensemble averaging in the calculation of partial atomic charges*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Swart, M; Van Duijnen, PT; Snijders, JG

A charge analysis derived from an atomic multipole expansion*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Politzer, P; Murray, JS; Serninario, JM; Lane, P; Grice, ME; Concha, MC

Computational characterization of energetic materials*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Peralta-Inga, Z; Murray, JS; Grice, ME; Boyd, S; O'Connor, CJ; Politzer, P

Computational characterization of surfaces of model graphene systems*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Borges, EG; Takahata, Y

QSAR study of anti-ulcer compounds using calculated parameters*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Pilepic, V; Ursic, S

Nucleophilic reactivity of the nitroso group. Fukui function DFT calculations for nitrosobenzene and 2-methyl-2-nitrosopropane*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Martin, ME; Sanchez, ML; Aguilar, MA; del Valle, FJO

Multiconfigurational self-consistent and molecular mechanics simulation ofsolvent effects on the n -> pi* blue shift of pyrimidine*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Chermette, H; Ymmud, IV

Structure and stability of hydrogen clusters up to H-21(+) - art. no. 165427*PHYSICAL REVIEW B*

- Marklund, GT; Ivchenko, N; Karlsson, T; Fazakerley, A; Dunlop, M; Lindqvist, PA; Buchert, S; Owen, C; Taylor, M; Vaivalds, A; Carter, P; Andre, M; Balogh, A

Temporal evolution of the electric field accelerating electrons away from the auroral ionosphere*NATURE*

- Orme, CA; Noy, A; Wierzbicki, A; McBride, MT; Grantham, M; Teng, HH; Dove, PM; DeYoreo, JJ

Formation of chiral morphologies through selective binding of amino acids to calcite surface steps*NATURE*

- Ganguly, B; Freed, DA; Kozlowski, MC

Relevance of torsional effects to the conformational equilibria of 1,5-diaza-cis-decalins: A theoretical and experimental study*JOURNAL OF ORGANIC CHEMISTRY*

- Gross, KC; Seybold, PG; Peralta-Inga, Z; Murray, JS; Politzer, P

Comparison of quantum chemical parameters and Hammett constants in correlating pK(a) values of substituted anilines*JOURNAL OF ORGANIC CHEMISTRY*

- Walker, MJ; Hietbrink, BN; Thomas, BE; Nakamura, K; Kallel, EA; Houk, KN

Torquoselectivity induced by lone-pair conjugation in the electrocyclic reactions of 1-azapolyenes*JOURNAL OF ORGANIC CHEMISTRY*

- Camargo, AJ; Oliveira, JHHL; Trsic, M; Berlinck, RGS

Molecular orbital calculations, experimental and theoretical UV spectra ofgranulatimides and didemnimides, biologically active polycyclic heteroaromatic alkaloids from the ascidian Didemnum granulatum*JOURNAL OF MOLECULAR STRUCTURE*

- Popelier, PLA; Kosov, DS

Atom-atom partitioning of intramolecular and intermolecular Coulomb energy*JOURNAL OF CHEMICAL PHYSICS*

- Politzer, P; Murray, JS; Peralta-Inga, Z

Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Gonzalez, OG; Murray, JS; Peralta-Inga, Z; Politzer, P

Computed molecular surface electrostatic potentials of two groups of reverse transcriptase inhibitors: Relationships to anti-HIV-1 activities*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Wade, RC; Gabdoulline, RR; De Rienzo, F

Protein interaction property similarity analysis*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Murray, JS; Peralta-Inga, Z; Politzer, P; Ekanayake, K; Lebreton, P

Computational characterization of nucleotide bases: Molecular surface electrostatic potentials and local ionization energies, and local polarization energies*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Hussein, W; Walker, CG; Peralta-Inga, Z; Murray, JS

Computed electrostatic potentials and average local ionization energies onthe molecular surfaces of some tetracyclines*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Martin, ME; Aguilar, MA; Chalmet, S; Ruiz-Lopez, M

A comparative study of two QM/MM methods testing the validity of the mean field approximation*CHEMICAL PHYSICS LETTERS*

- Pejov, L

A gradient-corrected density functional study of indole self-association through N-H center dot center dot center dot pi hydrogen bonding*CHEMICAL PHYSICS LETTERS*

- Sukhorukov, VL; Kurschner, M; Dilsky, S; Lisec, T; Wagner, B; Schenk, WA; Benz, R; Zimmermann, U

Phloretin-induced changes of lipophilic ion transport across the plasma membrane of mammalian cells*BIOPHYSICAL JOURNAL*

- Bahmanyar, S; Houk, KN

Transition states of amine-catalyzed aldol reactions involving enamine intermediates: Theoretical studies of mechanism, reactivity, and stereoselectivity*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Lopez, X; Maestre, JM; Bo, C; Poblet, JM

Electronic properties of polyoxometalates: A DFT study of alpha/beta-[XM12O40](n-) relative stability (M = W, Mo and X a main group element)*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Klarner, FG; Panitzky, J; Preda, D; Scott, LT

Modeling of supramolecular properties of molecular tweezers, clips, and bowls*JOURNAL OF MOLECULAR MODELING*

- Sudholt, W; Staib, A; Sobolewski, AL; Domcke, W

Molecular-dynamics simulations of solvent effects in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrile*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Good, AC

From fields to pharmacophores: An historical perspective of explicit 3D molecular similarity calculations*INTERNET JOURNAL OF CHEMISTRY*

- Luque, FJ; Reuter, N; Cartier, A; Ruiz-Lopez, MF

Calibration of the quantum/classical Hamiltonian in semiempirical QM/MM AM1 and PM3 methods*JOURNAL OF PHYSICAL CHEMISTRY A*

- Ganguly, P

Atom-bond transition: Transferability of atomic length scales*JOURNAL OF PHYSICAL CHEMISTRY A*

- de Oliveira, AE; Haiduke, RLA; Bruns, RE

Atomic mean dipole moment derivatives and GAPT charges*JOURNAL OF PHYSICAL CHEMISTRY A*

- Ermakov, YA

Ion equilibrium near lipid membranes: Empirical analysis of the simplest model*COLLOID JOURNAL*

- Egorova, EM

Disagreement between experimental potential changes and the Gouy-Chapman theory predictions for dilute 1 : 1 electrolyte solutions: 1. Phenomenology of a problem*COLLOID JOURNAL*

- Bhattacharjee, AK; Gupta, RK; Ma, D; Karle, JM

Molecular similarity analysis between insect juvenile hormone and N,N-diethyl-m-toluamide (DEET) analogs may aid design of novel insect repellents*JOURNAL OF MOLECULAR RECOGNITION*

- Buchwald, P

Modeling liquid properties, solvation, and hydrophobicity: A molecular size-based perspective*PERSPECTIVES IN DRUG DISCOVERY AND DESIGN*

- Lemmen, C; Lengauer, T

Computational methods for the structural alignment of molecules*JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN*

- Mestres, J; Rohrer, DC; Maggiora, GM

A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors. 2. The relationship between alignment solutions obtained from conformationally rigid and flexible matching*JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN*

- Becucci, L; Moncelli, MR; Herrero, R; Guidelli, R

Dipole potentials of monolayers of phosphatidylcholine, phosphatidylserine, and phosphatidic acid on mercury*LANGMUIR*

- Andrae, D

Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules*PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS*

- Kothekar, V; Sahi, S; Mishra, J

Enzyme selectivity of new cyclooxygenase-2/5 lipoxygenase inhibitors usingmolecular modeling approach*INDIAN JOURNAL OF BIOCHEMISTRY & BIOPHYSICS*

- Fantoni, AC; Maranon, J

Conformational behaviour and alkali metal cation binding selectivity of 5,11,17,23-tetra-tert-butyl[25,26,27,28-tetrakis(2-pyridylmethyl)oxy]-calix[4]arene: a molecular dynamics study*CHEMICAL PHYSICS*

- Liu, KT; Chen, HI

Solvent and substituent effects in solvolyses of benzoyl chlorides. Variation of mechanisms from Grunwald-Winstein correlation analyses with Y-BnCl scales*JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2*

- Jakalian, A; Bush, BL; Jack, DB; Bayly, CI

Fast, efficient generation of high-quality atomic Charges. AM1-BCC model: I. Method*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Tielens, F; Langenaeker, W; Ocakoglu, AR; Geerlings, P

Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Fedorowicz, A; Koll, A

Quantum semiempirical parametrization of the molecular dynamics thermodynamics integration method in a case of the proton transfer reaction in the 2-[N,N-dimethylaminomethyl]-phenol.*JOURNAL OF MOLECULAR LIQUIDS*

- Jakins, C; Lewars, E

The cyclooctatetraenoquinones, a computational study*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Upadhyay, DM; Shukla, MK; Mishra, PC

Lowest singlet excited state geometries, rotational constants and molecular electrostatic potentials of some substituted benzenes: an ab initio study*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Groves, C; Lewars, E

Dimers, trimers and oligomers of sulfur oxides: an ab initio and density functional study*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Clark, T

Quo Vadis semiempirical MO-theory?*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Sironi, M; Famulari, A; Raimondi, M; Chiesa, S

The transferability of extremely localized molecular orbitals*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Dognon, JP; Durand, S; Granucci, G; Levy, B; Millie, P; Rabbe, C

Atomic charges for molecular dynamics calculations*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Carbo-Dorca, R; Amat, L; Besalu, E; Girones, X; Robert, D

Quantum mechanical origin of QSAR: theory and applications*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Cruciani, C; Crivori, P; Carrupt, PA; Testa, B

Molecular fields in quantitative structure-permeation relationships: the VolSurf approach*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Murray, JS; Abu-Awwad, F; Politzer, P

Characterization of aromatic hydrocarbons by means of average local ionization energies on their molecular surfaces*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Chattaraj, PK; Sengupta, S; Poddar, A

Quantum fluid density functional theory of chemical reactivity in a two-state ensemble*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Sannigrahi, AB; Kar, T

Ab initio theoretical study of three-centre bonding on the basis of bond index*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Esteves, PM; Ramirez-Solis, A; Mota, CJA

A theoretical study of alkane protonation in HF/SbF5 superacid system*JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY*

- Girones, X; Gallegos, A; Carbo-Dorca, R

Modeling antimalarial activity: Application of kinetic energy density quantum similarity measures as descriptors in QSAR*JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES*

- Schuffenhauer, A; Gillet, VJ; Willett, P

Similarity searching in files of three-dimensional chemical structures: Analysis of the BIOSTER database using two-dimensional fingerprints and molecular field descriptors*JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES*

- Pejov, L; Ristova, M; Soptrajanov, B

A gradient-corrected density functional study of structure, harmonic vibrational frequencies and charge distribution of benzenesulfonate anion on theground-state potential energy surface*JOURNAL OF MOLECULAR STRUCTURE*

- Pejov, L; Ristova, M; Zdravkovski, Z; Soptrajanov, B

Ab initio quantum chemical and experimental study of structure, harmonic vibrational frequencies and internal Ph-SO3 torsion of benzenesulfonate anion*JOURNAL OF MOLECULAR STRUCTURE*

- Van Belle, D; De Maria, L; Iurcu, G; Wodak, SJ

Pathways of ligand clearance in acetylcholinesterase by multiple copy sampling*JOURNAL OF MOLECULAR BIOLOGY*

- Brauer, DK; Yermiyahu, U; Rytwo, G; Kinraide, TB

Characteristics of the quenching of 9-aminoacridine fluorescence by liposomes made from plant lipids*JOURNAL OF MEMBRANE BIOLOGY*

- Martin, ME; Sanchez, ML; del Valle, FJO; Aguilar, MA

A multiconfiguration self-consistent field/molecular dynamics study of the(n ->pi(*))(1) transition of carbonyl compounds in liquid water*JOURNAL OF CHEMICAL PHYSICS*

- Conner, AH

Predicting the reactivity of phenolic compounds with formaldehyde under basic conditions: An Ab initio study*JOURNAL OF APPLIED POLYMER SCIENCE*

- Murray, JS; Peralta-Inga, Z; Politzer, P

Computed molecular surface electrostatic potentials of the nonionic and zwitterionic forms of glycine, histidine, and tetracycline*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Politzer, P; Concha, MC; Murray, JS

Density functional study of dimers of dimethylnitramine*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Herz, T; Otto, P; Clark, T

On the band gap in peptide alpha-helices*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Politzer, P; Murray, JS; Abu-Awwad, F

Prediction of solvation free energies from computed properties of solute molecular surfaces*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Liu, KT; Lin, YS

Solvent and substituent effects in the solvolysis of 9-aryl-9-bromofluorenes*JOURNAL OF THE CHINESE CHEMICAL SOCIETY*

- Rokitskaya, TI; Block, M; Antonenko, YN; Kotova, EA; Pohl, P

Photosensitizer binding to lipid bilayers as a precondition for the photoinactivation of membrane channels*BIOPHYSICAL JOURNAL*

- Kalinichev, AG; Kirkpatrick, RJ; Cygan, RT

Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: Chloride and water in hydrocalumite (Friedel's salt)*AMERICAN MINERALOGIST*

- Kong, S; Evanseck, JD

Density functional theory study of aqueous-phase rate acceleration and endo/exo selectivity of the butadiene and acrolein Diels-Alder reaction*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Esteves, PM; Nascimento, MAC; Mota, CJA

Reactivity of alkanes on zeolites: A theoretical ab initio study of the H/H exchange*JOURNAL OF PHYSICAL CHEMISTRY B*

- Vorobjev, YN; Hermans, J

A critical analysis of methods of calculation of a potential in simulated polar liquids: Strong arguments in favor of "molecule-based" summation and of vacuum boundary conditions in Ewald summation*JOURNAL OF PHYSICAL CHEMISTRY B*

- Beck, BW; Koerner, JB; Ichiye, T

Ab initio quantum mechanical study of metal substitution in analogues of rubredoxin: Implications for redox potential control*JOURNAL OF PHYSICAL CHEMISTRY B*

- Chattaraj, PK; Poddar, A

Molecular reactivity in the ground and excited electronic states through density-dependent local and global reactivity parameters*JOURNAL OF PHYSICAL CHEMISTRY A*

- Damoun, S; Van de Woude, G; Choho, K; Geerlings, P

Influence of alkylating reagent softness on the regioselectivity in enolate ion alkylation: A theoretical local hard and soft acids and bases study*JOURNAL OF PHYSICAL CHEMISTRY A*

- Peslherbe, GH; Ladanyi, BM; Hynes, JT

Cluster ion thermodynamic properties: The liquid drop model revisited*JOURNAL OF PHYSICAL CHEMISTRY A*

- Kuzmin, MG; Soboleva, IV; Kotov, NA

Kinetics of photoinduced charge transfer at microscopic and macroscopic interfaces*ANALYTICAL SCIENCES*

- Hains, PG; Ramsland, PA; Broady, KW

Modeling of acanthoxin A1, a PLA(2) enzyme from the venom of the common death adder (Acanthophis antarcticus)*PROTEINS-STRUCTURE FUNCTION AND GENETICS*

- Tanizaki, S; Mavri, J; Partridge, H; Jordan, PC

Unusual distributed charge models of water's electric potential*CHEMICAL PHYSICS*

- Lazzeretti, P; Caputo, MC; Ferraro, MB

Thomas-Reiche-Kuhn populations in alkanes*CHEMICAL PHYSICS*

- Armelin, EA; Aleman, C; Donate, PM; Galembeck, SE

Computational studies in aqueous and chloroform solutions of complex organic solutes: distinctive effects of the solvent on solutes with small chemical differences*CHEMICAL PHYSICS*

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Documento generato il 29/05/20 alle ore 23:25:31