Citations: 183
Orozco, Modesto; Luque, F. Javier
Theoretical methods for the description of the solvent effect in biomolecular systems
Chem. Rev. (2000), 100, 4187-4225. Citations: 156
Colominas, Carles; Luque, F. Javier; Orozco, Modesto
Tautomerism and Protonation of Guanine and Cytosine. Implications in the Formation of Hydrogen-Bonded Complexes.
J. Am. Chem. Soc. (1996), 118, 6811-6821. Citations: 128
Carlson, Heather A.; Nguyen, Toan B.; Orozco, Modesto; Jorgensen, William L.
Accuracy of free energies of hydration for organic molecules from 6-31G*-derived partial charges.
J. Comput. Chem. (1993), 14, 1240-1249. Citations: 123
Orozco, Modesto; Luque, F. Javier
On the use of AM1 and MNDO wave functions to compute accurate electrostatic charges.
J. Comput. Chem. (1990), 11, 909-923. Citations: 121
Bachs, M.; Luque, F. Javier; Orozco, Modesto
Optimization of solute cavities and van der Waals parameters in ab initio MST-SCRF calculations of neutral molecules.
J. Comput. Chem. (1994), 15, 446-454. Citations: 112
Cubero, Elena; Luque, F. Javier; Orozco, Modesto
Is polarization important in cation-p interactions?
Proc. Natl. Acad. Sci USA (1998), 95, 5976-5980. Citations: 104
Cubero, Elena; Orozco, Modesto; Hobza, Pavel; Luque, F. Javier
Hydrogen Bond versus Anti-Hydrogen Bond: A Comparative Analysis Based on the Electron Density Topology.
J. Phys. Chem A (1999), 103, 6394-6401. Citations: 98
Luque, F. Javier; Illas, Francesc; Orozco, Modesto
Comparative study of the molecular electrostatic potential obtained from different wave functions. Reliability of the semiempirical MNDO wave function.
J. Comput. Chem. (1990), 11, 416-430. Citations: 89
Luque, F. Javier; Zhang, Y.; Aleman, Carlos; Bachs, M.; Gao, Jiali.; Orozco, Modesto
Solvent Effects in Chloroform Solution: Parametrization of the MST/SCRF Continuum Model.
J. Phys. Chem. (1996), 100, 4269-4276. Citations: 82
Luque, F. Javier; Bachs, M.; Aleman, Carlos; Orozco, Modesto
Extension of MST/SCRF method to organic solvents: ab initio and semiempirical parametrization for neutral solutes in CCl4.
J. Comput. Chem. (1996), 17, 806-820. Citations: 81
Luque, F. Javier; Negre, M. J.; Orozco, Modesto
An AM1-SCRF approach to the study of changes in molecular properties induced by solvent.
J. Phys. Chem. (1993), 97, 4386-4391. Citations: 80
Tirado-Rives, Julian; Orozco, Modesto; Jorgensen, William L.
Molecular dynamics simulations of the unfolding of barnase in water and 8 M aqueous urea.
Biochemistry (1997), 36, 7313-7329. Citations: 75
Orozco, Modesto; Bachs, M.; Luque, F. Javier
Development of optimized MST/SCRF methods for semiempirical calculations: the MNDO and PM3 Hamiltonians.
J. Comput. Chem. (1995), 16, 563-575. Citations: 75
Gao, Jiali.; Luque, F. Javier; Orozco, Modesto
Induced dipole moment and atomic charges based on average electrostatic potentials in aqueous solution.
J. Chem. Phys. (1993), 98, 2975-2982. Citations: 73
Shields, George C.; Laughton, Charles A.; Orozco, Modesto
Molecular Dynamics Simulations of the d(T.A.T) Triple Helix.
J. Am. Chem. Soc. (1997), 119, 7463-7469. Citations: 71
Amat, Mercedes; Bosch, Joan; Hidalgo, Jose; Canto, Margalida; Perez, Maria; Llor, Nuria; Molins, Elies; Miravitlles, Carles; Orozco, Modesto; Luque, F. Javier
Synthesis of enantiopure trans-3,4-disubstituted piperidines. An enantiodivergent synthesis of ( )- and (-)-paroxetine.
J. Org. Chem. (2000), 65, 3074-3084. Citations: 68
Hobza, Pavel; Sponer, Jiri; Cubero, Elena; Orozco, Modesto; Luque, F. Javier
C-H...O contacts in the adenine...uracil Watson-Crick and uracil...uracil nucleic acid base pairs: nonempirical ab Initio study with inclusion of electron corre
J. Phys. Chem B (2000), 104, 6286-6292. Citations: 67
Luque, F. Javier; Bachs, M.; Orozco, Modesto
An optimized AM1/MST method for the MST-SCRF representation of solvated systems.
J. Comput. Chem. (1994), 15, 847-857. Citations: 67
Luque, F. Javier; Orozco, Modesto; Illas, Francesc; Rubio, J.
Effect of electron correlation on the electrostatic potential distribution of molecules.
J. Am. Chem. Soc. (1991), 113, 5203-5211. Citations: 66
Orozco, Modesto; Laughton, Charles A.; Herzyk, P.; Neidle, S.
Molecular-mechanics modeling of drug-DNA structures; the effects of differing dielectric treatment on helix parameters and comparison with a fully solvated stru
J. Biomol. Struc. Dyn. (1990), 8, 359-373. Citations: 62
Orozco, Modesto; Jorgensen, William L.; Luque, F. Javier
Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules.
J. Comput. Chem. (1993), 14, 1498-503.
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