Modesto Orozco : rechercher sur Z-Library

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1

Classical molecular interaction potentials: Improved setup procedure in molecular dynamics simulations of proteins

Josep Lluis Gelpí, Susana G. Kalko, Xavier Barril, Jordi Cirera, Xavier de la Cruz, F. Javier Luque, Modesto Orozco

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2001

Langue:

english

Fichier:

PDF, 370 KB

english, 2001

2

Molecular dynamics simulations: advances and applications

Gelpi, Josep, Hospital, Adam, Goñi, Ramón, Orozco, Modesto

Journal:

Advances and Applications in Bioinformatics and Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 1.44 MB

english, 2015

3

Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model

Carles Curutchet, Modesto Orozco, F. Javier Luque, Benedetta Mennucci, Jacopo Tomasi

Journal:

Journal of Computational Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 262 KB

english, 2006

4

Synthesis, chemical trapping and dimerization of tricyclo[3.3.0.03,7]oct-1(5)-ene, the consummate member of a series of pyramidalized alkenes

Pelayo Camps, Francisco J. Luque, Modesto Orozco, Francesc Pérez, Santiago Vázquez

Journal:

Tetrahedron Letters

Année:

1996

Langue:

english

Fichier:

PDF, 287 KB

english, 1996

5

Characterization of disease-associated single amino acid polymorphisms in terms of sequence and structure properties

Carles Ferrer-Costa, Modesto Orozco, Xavier de la Cruz

Journal:

Journal of Molecular Biology

Année:

2002

Langue:

english

Fichier:

PDF, 631 KB

english, 2002

6

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

Xie, Wangshen, Orozco, Modesto, Truhlar, Donald G., Gao, Jiali

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 971 KB

english, 2009

7

BioSuper: A web tool for the superimposition of biomolecules and assemblies with rotational symmetry

Rueda, Manuel, Orozco, Modesto, Totrov, Maxim, Abagyan, Ruben

Journal:

BMC Structural Biology

Année:

2013

Langue:

english

Fichier:

PDF, 739 KB

english, 2013

8

A theoretical view of protein dynamics

Orozco, Modesto

Journal:

Chemical Society Reviews

Année:

2014

Langue:

english

Fichier:

PDF, 2.02 MB

english, 2014

9

Theoretical Study of a New DNA Structure: The Antiparallel Hoogsteen Duplex

Cubero, Elena, Abrescia, Nicola G. A., Subirana, Juan A., Luque, F. Javier, Orozco, Modesto

Journal:

Journal of the American Chemical Society

Année:

2003

Langue:

english

Fichier:

PDF, 766 KB

english, 2003

10

Theoretical Characterization of the Dynamical Behavior and Transport Properties of α,γ-Peptide Nanotubes in Solution

García-Fandiño, Rebeca, Granja, Juan R., Orozco, Modesto

Journal:

Journal of the American Chemical Society

Année:

2009

Langue:

english

Fichier:

PDF, 3.58 MB

english, 2009

11

PMut: a web-based tool for the annotation of pathological variants on proteins, 2017 update

López-Ferrando, Víctor, Gazzo, Andrea, de la Cruz, Xavier, Orozco, Modesto, Gelpí, Josep Ll

Journal:

Nucleic Acids Research

Année:

2017

Langue:

english

Fichier:

PDF, 1.12 MB

english, 2017

12

The molecular hallmarks of epigenetic effects mediated by antiepileptic drugs

Navarrete-Modesto, Victor, Orozco-Suárez, Sandra, Feria-Romero, Iris A., Rocha, Luisa

Journal:

Epilepsy Research

Année:

2018

Langue:

english

Fichier:

PDF, 992 KB

english, 2018

13

A multifunctional toolkit for target-directed cancer therapy

Terrazas, Montserrat, Sánchez, Dani, Battistini, Federica, Villegas, Núria, Brun-Heath, Isabelle, Orozco, Modesto

Journal:

Chemical Communications

Année:

2019

Langue:

english

Fichier:

PDF, 3.17 MB

english, 2019

14

Extension of MST/SCRF method to organic solvents:Ab initio and semiempirical parametrization for neutral solutes in CCl4

Luque, F. J., Bachs, M., Alem�n, C., Orozco, Modesto

Journal:

Journal of Computational Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 1.18 MB

english, 1996

15

Suitability of density functional methods for calculation of electrostatic properties

Soliva, Robert, Orozco, Modesto, Luque, F. Javier

Journal:

Journal of Computational Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 234 KB

english, 1997

16

Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations

Luque, F. Javier, Orozco, Modesto

Journal:

Journal of Computational Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 352 KB

english, 1998

17

Monte Carlo-MST: New strategy for representation of solvent configurational space in solution

Colominas, Carles, Luque, F. Javier, Orozco, Modesto

Journal:

Journal of Computational Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 594 KB

english, 1999

18

Parametrization of the GMIPp for the study of stacking interactions

Hern�ndez, Bego�a, Luque, F. Javier, Orozco, Modesto

Journal:

Journal of Computational Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 258 KB

english, 1999

19

Helical preferences of alanine, glycine, and aminoisobutyric homopeptides

Carlos Alemán, Ramón Roca, F. Javier Luque, Modesto Orozco

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

1997

Langue:

english

Fichier:

PDF, 229 KB

english, 1997

20

On the reaction mechanism of class Pi glutathione S-transferase

Modesto Orozco, Cristina Vega, Antonio Parraga, Isabel García-Sáez, Miquel Coll, Sinead Walsh, Timothy J. Mantle, F. Javier Luque

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

1997

Langue:

english

Fichier:

PDF, 283 KB

english, 1997

21

Theoretical representation of solvation in biochemical systems: From discrete solute-solvent interactions to bulk solvation

Modesto Orozco, J. M. López, C. Colomines, C. Alhambra, M. A. Busquets, F. J. Luque

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 660 KB

english, 1996

22

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

Rodolfo Lavilla, Oscar Coll, Joan Bosch, Modesto Orozco, F. Javier Luque

Journal:

European Journal of Organic Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 471 KB

english, 2001

23

Real-Time Atomistic Description of DNA Unfolding

Alberto Perez, Modesto Orozco

Journal:

Angewandte Chemie

Année:

2010

Langue:

english

Fichier:

PDF, 728 KB

english, 2010

24

Multiple Routes to Characterize the Folding of a Small DNA Hairpin

Guillem Portella, Modesto Orozco

Journal:

Angewandte Chemie

Année:

2010

Langue:

english

Fichier:

PDF, 525 KB

english, 2010

25

Real-Time Atomistic Description of DNA Unfolding

Alberto Perez, Modesto Orozco

Journal:

Angewandte Chemie International Edition

Année:

2010

Langue:

english

Fichier:

PDF, 747 KB

english, 2010

26

Multiple Routes to Characterize the Folding of a Small DNA Hairpin

Guillem Portella, Modesto Orozco

Journal:

Angewandte Chemie International Edition

Année:

2010

Langue:

english

Fichier:

PDF, 544 KB

english, 2010

27

Self-consistent reaction field computation of the reactive characteristics of DNA bases in water

Modesto Orozco, F. J. Luque

Journal:

Année:

1993

Langue:

english

Fichier:

PDF, 1.30 MB

english, 1993

28

PAPQMD/AM1 Parametrization of the bonded term of aromatic biomolecules

Carlos Alemán, Modesto Orozco

Journal:

Année:

1994

Langue:

english

Fichier:

PDF, 934 KB

english, 1994

29

Destabilization of Quadruplex DNA by 8-Aminoguanine

Jaime López de la Osa, Carlos González, Raimundo Gargallo, Manuel Rueda, Elena Cubero, Modesto Orozco, Anna Aviñó, Ramón Eritja

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 102 KB

english, 2006

30

Are the Hydrogen Bonds of RNA (A⋅U) Stronger Than those of DNA (A⋅T)? A Quantum Mechanics Study

Alberto Pérez, Jiri Sponer, Petr Jurecka, Pavel Hobza, F. Javier Luque, Modesto Orozco

Journal:

Chemistry - A European Journal

Année:

2005

Langue:

english

Fichier:

PDF, 89 KB

english, 2005

31

Nature of Base Stacking: Reference Quantum-Chemical Stacking Energies in Ten Unique B-DNA Base-Pair Steps

Jiří Šponer, Petr Jurečka, Ivan Marchan, F. Javier Luque, Modesto Orozco, Pavel Hobza

Journal:

Chemistry - A European Journal

Année:

2006

Langue:

english

Fichier:

PDF, 232 KB

english, 2006

32

Exploring the Dynamics of Calix[4]pyrrole: Effect of Solvent and Fluorine Substitution

J. Ramón Blas, Jose Maria López-Bes, Manuel Márquez, Jonathan L. Sessler, F. Javier Luque, Modesto Orozco

Journal:

Chemistry - A European Journal

Année:

2007

Langue:

english

Fichier:

PDF, 370 KB

english, 2007

33

ChemInform Abstract: Synthesis of Enantiopure trans-3,4-Disubstituted Piperidines. An Enantiodivergent Synthesis of (+)- and (-)-Paroxetine.

Mercedes Amat, Joan Bosch, Jose Hidalgo, Margalida Canto, Maria Perez, Nuria Llor, Elies Molins, Carles Miravitlles, Modesto Orozco, Javier Luque

Journal:

Année:

2000

Fichier:

PDF, 37 KB

2000

34

ChemInform Abstract: 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.

Rodolfo Lavilla, Oscar Coll, Joan Bosch, Modesto Orozco, F. Javier Luque

Journal:

Année:

2002

Fichier:

PDF, 35 KB

2002

35

Molecular Dynamics Study of [2]Rotaxanes: Influence of Solvation and Cation on Co-conformation.

Xavier Fradera, Manuel Marquez, Bradley D. Smith, Modesto Orozco, F. Javier Luque

Journal:

Année:

2003

Fichier:

PDF, 50 KB

2003

36

Theoretical Methods for the Simulation of Nucleic Acids

Modesto Orozco, Alberto Perez, Agnes Noy, F. Javier Luque

Journal:

Année:

2004

Fichier:

PDF, 49 KB

2004

37

Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index

J. Muñoz, X. Barril, B. Hernández, Modesto Orozco, F. Javier Luque

Journal:

Journal of Computational Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 184 KB

english, 2002

38

Electrostatic component of solvation: Comparison of SCRF continuum models

Carles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, , Daniel Rinaldi, Modesto Orozco, F. Javier Luque

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 125 KB

english, 2003

39

Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study

C. Curutchet, A. Salichs, X. Barril, Modesto Orozco, F. Javier Luque

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 161 KB

english, 2003

40

Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations

Carles Curutchet, Josep María Bofill, Begoña Hernández, Modesto Orozco, F. Javier Luque

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 154 KB

english, 2003

41

Continuum and discrete calculation of fractional contributions to solvation free energy

Antonio Morreale, Josep Lluis Gelpí, F. Javier Luque, Modesto Orozco

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 299 KB

english, 2003

42

Solvation in octanol: parametrization of the continuum MST model

Carles Curutchet, Modesto Orozco, F. Javier Luque

Journal:

Journal of Computational Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 224 KB

english, 2001

43

Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian

Flavio Forti, Xavier Barril, F. Javier Luque, Modesto Orozco

Journal:

Journal of Computational Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 149 KB

english, 2008

44

A new strategy for the evaluation of force parameters from quantum mechanical computations

Carlos Alemán, Enric I. Canela, Rafael Franco, Modesto Orozco

Journal:

Journal of Computational Chemistry

Année:

1991

Langue:

english

Fichier:

PDF, 945 KB

english, 1991

45

Molecular interaction potential: A new tool for the theoretical study of molecular reactivity

Modesto Orozco, F.J. Luque

Journal:

Journal of Computational Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 1.24 MB

english, 1993

46

Ab initio study of bond stretching: Implications in force-field parametrization for molecular mechanics and dynamics

Modesto Orozco, F.J. Luque

Journal:

Journal of Computational Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 1.35 MB

english, 1993

47

Accuracy of free energies of hydration for organic molecules from 6-31g*-derived partial charges

Heather A. Carlson, Toan B. Nguyen, Modesto Orozco, William L. Jorgensen

Journal:

Journal of Computational Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 880 KB

english, 1993

48

Comparison of NDDO and quasi-ab initio approaches to compute semiempirical molecular electrostatic potentials

C. Alhambra, F. J. Luque, Modesto Orozco

Journal:

Journal of Computational Chemistry

Année:

1994

Langue:

english

Fichier:

PDF, 785 KB

english, 1994

49

Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules

Modesto Orozco, William L. Jorgensen, F.J. Luque

Journal:

Journal of Computational Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 635 KB

english, 1993

50

Optimization of solute cavities and van der Waals parameters in ab initio MST-SCRF calculations of neutral molecules

M. Bachs, F. J. Luque, Modesto Orozco

Journal:

Journal of Computational Chemistry

Année:

1994

Langue:

english

Fichier:

PDF, 746 KB

english, 1994