AAAAAA

   
Results: 1-25 | 26-41
Results: 1-25/41
Interactions of hydrated Mg2+ cation with bases, base pairs, and nucleotides. Electron topology, natural bond orbital, electrostatic, and vibrationalstudy
Authors: Munoz, J Sponer, J Hobza, P Orozco, M Luque, FJ
Citation: J. Munoz et al., Interactions of hydrated Mg2+ cation with bases, base pairs, and nucleotides. Electron topology, natural bond orbital, electrostatic, and vibrationalstudy, J PHYS CH B, 105(25), 2001, pp. 6051-6060
General access to tacamine and vinca-eburna alkaloids through tandem non-biomimetic oxidation of dihydropyridines/Zn-mediated radical addition processes - Unexpected facial selectivity of flattened cyclohexyl-type radicals
Authors: Lavilla, R Coll, O Bosch, J Orozco, M Luque, FJ
Citation: R. Lavilla et al., General access to tacamine and vinca-eburna alkaloids through tandem non-biomimetic oxidation of dihydropyridines/Zn-mediated radical addition processes - Unexpected facial selectivity of flattened cyclohexyl-type radicals, EUR J ORG C, (19), 2001, pp. 3719-3729
How accurate can molecular dynamics/linear response and Poisson-Boltzmann/solvent accessible surface calculations be for predicting relative binding affinities? Acetylcholinesterase huprine inhibitors as a test case
Authors: Barril, X Gelpi, JL Lopez, JM Orozco, M Luque, FJ
Citation: X. Barril et al., How accurate can molecular dynamics/linear response and Poisson-Boltzmann/solvent accessible surface calculations be for predicting relative binding affinities? Acetylcholinesterase huprine inhibitors as a test case, THEOR CH AC, 106(1-2), 2001, pp. 2-9
Amino-imino tautomerism in derivatives of cytosine: Effect on hydrogen-bonding and stacking properties
Authors: Rueda, M Luque, FJ Lopez, JM Orozco, M
Citation: M. Rueda et al., Amino-imino tautomerism in derivatives of cytosine: Effect on hydrogen-bonding and stacking properties, J PHYS CH A, 105(26), 2001, pp. 6575-6580
Parallel-stranded hairpins containing 8-aminopurines. Novel efficient probes for triple-helix formation
Authors: Avino, A Morales, JC Frieden, M de la Torre, BG Garcia, RG Cubero, E Luque, FJ Orozco, M Azorin, F Eritja, R
Citation: A. Avino et al., Parallel-stranded hairpins containing 8-aminopurines. Novel efficient probes for triple-helix formation, BIOORG MED, 11(13), 2001, pp. 1761-1763
Comparison of different three-site interaction potentials for liquid acetonitrile
Authors: Guardia, E Pinzon, R Casulleras, J Orozco, M Luque, FJ
Citation: E. Guardia et al., Comparison of different three-site interaction potentials for liquid acetonitrile, MOL SIMULAT, 26(4), 2001, pp. 287-306
Classical molecular interaction potentials: Improved setup procedure in molecular dynamics simulations of proteins
Authors: Gelpi, JL Kalko, SG Barril, X Cirera, J de la Cruz, X Luque, FJ Orozco, M
Citation: Jl. Gelpi et al., Classical molecular interaction potentials: Improved setup procedure in molecular dynamics simulations of proteins, PROTEINS, 45(4), 2001, pp. 428-437
The effect of amino groups on the stability of DNA duplexes and triplexes based on purines derived from inosine
Authors: Cubero, E Guimil-Garcia, R Luque, FJ Eritja, R Orozco, M
Citation: E. Cubero et al., The effect of amino groups on the stability of DNA duplexes and triplexes based on purines derived from inosine, NUCL ACID R, 29(12), 2001, pp. 2522-2534
Solvation in octanol: Parametrization of the continuum MST model
Authors: Curutchet, C Orozco, M Luque, FJ
Citation: C. Curutchet et al., Solvation in octanol: Parametrization of the continuum MST model, J COMPUT CH, 22(11), 2001, pp. 1180-1193
Theoretical methods for the description of the solvent effect in biomolecular systems. (vol 100, pg 4187, 2000)
Authors: Orozco, M Luque, FJ
Citation: M. Orozco et Fj. Luque, Theoretical methods for the description of the solvent effect in biomolecular systems. (vol 100, pg 4187, 2000), CHEM REV, 101(1), 2001, pp. 203-203
Theoretical studies of d(A : T)-based parallel-stranded DNA duplexes
Authors: Cubero, E Luque, FJ Orozco, M
Citation: E. Cubero et al., Theoretical studies of d(A : T)-based parallel-stranded DNA duplexes, J AM CHEM S, 123(48), 2001, pp. 12018-12025
C-H center dot center dot center dot O contacts in the adenine center dot center dot center dot uracil Watson-Crick and uracil center dot center dot center dot uracil nucleic acid base pairs: Nonempirical ab initio study with inclusion of electron correlation effects
Authors: Hobza, P Sponer, J Cubero, E Orozco, M Luque, FJ
Citation: P. Hobza et al., C-H center dot center dot center dot O contacts in the adenine center dot center dot center dot uracil Watson-Crick and uracil center dot center dot center dot uracil nucleic acid base pairs: Nonempirical ab initio study with inclusion of electron correlation effects, J PHYS CH B, 104(26), 2000, pp. 6286-6292
Simplified descriptions of the topological distribution of hydrophilic/hydrophobic characteristics of molecules
Authors: Barril, X Munoz, J Luque, FJ Orozco, M
Citation: X. Barril et al., Simplified descriptions of the topological distribution of hydrophilic/hydrophobic characteristics of molecules, PHYS CHEM P, 2(21), 2000, pp. 4897-4905
Perspective on "Electrostatic interactions of a solute with a continuum. Adirect utilization of ab initio molecular potentials for the prevision of solvent effects" - Miertus S, Scrocco E, Tomasi J (1981) Chem Phys 55 : 117
Authors: Luque, FJ Lopez, JM Orozco, M
Citation: Fj. Luque et al., Perspective on "Electrostatic interactions of a solute with a continuum. Adirect utilization of ab initio molecular potentials for the prevision of solvent effects" - Miertus S, Scrocco E, Tomasi J (1981) Chem Phys 55 : 117, THEOR CH AC, 103(3-4), 2000, pp. 343-345
Calibration of the quantum/classical Hamiltonian in semiempirical QM/MM AM1 and PM3 methods
Authors: Luque, FJ Reuter, N Cartier, A Ruiz-Lopez, MF
Citation: Fj. Luque et al., Calibration of the quantum/classical Hamiltonian in semiempirical QM/MM AM1 and PM3 methods, J PHYS CH A, 104(46), 2000, pp. 10923-10931
Mixed QM/MM molecular electrostatic potentials
Authors: Hernandez, B Luque, FJ Orozco, M
Citation: B. Hernandez et al., Mixed QM/MM molecular electrostatic potentials, J COMPUT A, 14(4), 2000, pp. 329-339
Misincorporation of 2 '-deoxyoxanosine into DNA: a molecular basis for NO-induced mutagenesis derived from theoretical calculations
Authors: Hernandez, B Soliva, R Luque, FJ Orozco, M
Citation: B. Hernandez et al., Misincorporation of 2 '-deoxyoxanosine into DNA: a molecular basis for NO-induced mutagenesis derived from theoretical calculations, NUCL ACID R, 28(24), 2000, pp. 4873-4883
DNA-triplex stabilizing properties of 8-aminoguanine
Authors: Soliva, R Garcia, RG Blas, JR Eritja, R Asensio, JL Gonzalez, C Luque, FJ Orozco, M
Citation: R. Soliva et al., DNA-triplex stabilizing properties of 8-aminoguanine, NUCL ACID R, 28(22), 2000, pp. 4531-4539
Graphite occurrences in the low-pressure/high-temperature metamorphic beltof the Sierra de Aracena (southern Iberian Massif)
Authors: Rodas, M Luque, FJ Barrenechea, JF Fernandez-Caliani, JC Miras, A Fernandez-Rodriguez, C
Citation: M. Rodas et al., Graphite occurrences in the low-pressure/high-temperature metamorphic beltof the Sierra de Aracena (southern Iberian Massif), MINERAL MAG, 64(5), 2000, pp. 801-814
New tacrine-huperzine A hybrids (huprines): Highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease
Authors: Camps, P El Achab, R Morral, J Munoz-Torrero, D Badia, A Banos, JE Vivas, NM Barril, X Orozco, M Luque, FJ
Citation: P. Camps et al., New tacrine-huperzine A hybrids (huprines): Highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease, J MED CHEM, 43(24), 2000, pp. 4657-4666
Theoretical methods for the description of the solvent effect in biomolecular systems
Authors: Orozco, M Luque, FJ
Citation: M. Orozco et Fj. Luque, Theoretical methods for the description of the solvent effect in biomolecular systems, CHEM REV, 100(11), 2000, pp. 4187-4225
Fast evaluation of induction energies: a second-order perturbation theory approach
Authors: Chipot, C Luque, FJ
Citation: C. Chipot et Fj. Luque, Fast evaluation of induction energies: a second-order perturbation theory approach, CHEM P LETT, 332(1-2), 2000, pp. 190-198
Molecular dynamics study of oligonucleotides containing difluorotoluene
Authors: Cubero, E Laughton, CA Luque, FJ Orozco, M
Citation: E. Cubero et al., Molecular dynamics study of oligonucleotides containing difluorotoluene, J AM CHEM S, 122(29), 2000, pp. 6891-6899
Molecular dynamics simulations of PNA center dot DNA and PNA center dot RNA duplexes in aqueous solution
Authors: Soliva, R Sherer, E Luque, FJ Laughton, CA Orozco, M
Citation: R. Soliva et al., Molecular dynamics simulations of PNA center dot DNA and PNA center dot RNA duplexes in aqueous solution, J AM CHEM S, 122(25), 2000, pp. 5997-6008
Hydrogen bond versus anti-hydrogen bond: A comparative analysis based on the electron density topology
Authors: Cubero, E Orozco, M Hobza, P Luque, FJ
Citation: E. Cubero et al., Hydrogen bond versus anti-hydrogen bond: A comparative analysis based on the electron density topology, J PHYS CH A, 103(32), 1999, pp. 6394-6401
Risultati: 1-25 | 26-41