Modesto Orozco
Orcid: 0000-0002-8608-3278
According to our database1,
Modesto Orozco
authored at least 72 papers
between 1988 and 2023.
Collaborative distances:
Collaborative distances:
Timeline
Legend:
Book In proceedings Article PhD thesis Dataset OtherLinks
On csauthors.net:
Bibliography
2023
High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations.
J. Chem. Inf. Model., 2023
2022
Molecular basis of Arginine and Lysine DNA sequence-dependent thermo-stability modulation.
PLoS Comput. Biol., 2022
BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations.
Nucleic Acids Res., 2022
BioExcel Building Blocks REST API (BioBB REST API), programmatic access to interoperable biomolecular simulation tools.
Bioinform., 2022
2021
The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function.
PLoS Comput. Biol., 2021
2020
Bioinform., 2020
2019
2017
J. Chem. Inf. Model., August, 2017
PMut: a web-based tool for the annotation of pathological variants on proteins, 2017 update.
Nucleic Acids Res., 2017
2016
pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data.
SoftwareX, 2016
PLoS Comput. Biol., 2016
BIGNASim: a NoSQL database structure and analysis portal for nucleic acids simulation data.
Nucleic Acids Res., 2016
J. Chem. Inf. Model., 2016
2015
2013
Understanding the Connection between Epigenetic DNA Methylation and Nucleosome Positioning from Computer Simulations.
PLoS Comput. Biol., 2013
PLoS Comput. Biol., 2013
Nucleic Acids Res., 2013
Bioinform., 2013
2012
Defining the Nature of Thermal Intermediate in 3 State Folding Proteins: Apoflavodoxin, a Study Case.
PLoS Comput. Biol., 2012
MDWeb and MDMoby: an integrated web-based platform for molecular dynamics simulations.
Bioinform., 2012
2011
PLoS Comput. Biol., 2011
Scoring by Intermolecular Pairwise Propensities of Exposed Residues (SIPPER): A New Efficient Potential for Protein-Protein Docking.
J. Chem. Inf. Model., 2011
2010
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies.
J. Comput. Aided Mol. Des., 2010
2009
Bioinform., 2009
2008
Bioinform., 2008
2007
PLoS Comput. Biol., 2007
J. Comput. Chem., 2007
BMC Bioinform., 2007
2006
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model.
J. Comput. Chem., 2006
2005
PupasView: a visual tool for selecting suitable SNPs, with putative pathological effect in genes, for genotyping purposes.
Nucleic Acids Res., 2005
Hydrophobic Molecular Similarity from MST Fractional Contributions to the Octanol/water Partition Coefficient.
J. Comput. Aided Mol. Des., 2005
Bioinform., 2005
2004
Comparison of Active Centers of Proteins: The Kinesin Family as a Test Case.
Proceedings of the 5th Annual Spanish Bioinformatics Conference, Barcelona, Catalonia, 2004
Comparative Study of MAPK 9 Alternative Splicing from Human and Mouse.
Proceedings of the 5th Annual Spanish Bioinformatics Conference, Barcelona, Catalonia, 2004
Hydration Free Energy in Macromolecules.
Proceedings of the 5th Annual Spanish Bioinformatics Conference, Barcelona, Catalonia, 2004
Triplex-Forming Sequences in Regulatory Regions.
Proceedings of the 5th Annual Spanish Bioinformatics Conference, Barcelona, Catalonia, 2004
Annotation of Non-Human Pathological Mutations utilising Human-Parameterised Neural Networks.
Proceedings of the 5th Annual Spanish Bioinformatics Conference, Barcelona, Catalonia, 2004
2003
Continuum and discrete calculation of fractional contributions to solvation free energy.
J. Comput. Chem., 2003
Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study.
J. Comput. Chem., 2003
J. Comput. Chem., 2003
Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations.
J. Comput. Chem., 2003
2002
J. Comput. Chem., 2002
J. Comput. Aided Mol. Des., 2002
2001
J. Comput. Chem., 2001
2000
1999
J. Comput. Chem., 1999
Monte Carlo-MST: New strategy for representation of solvent configurational space in solution.
J. Comput. Chem., 1999
J. Comput. Aided Mol. Des., 1999
1998
Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations.
J. Comput. Chem., 1998
1997
Suitability of density functional methods for calculation of electrostatic properties.
J. Comput. Chem., 1997
Role of the tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase.
J. Comput. Aided Mol. Des., 1997
1996
Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl4.
J. Comput. Chem., 1996
Tautomerism of xanthine and alloxanthine: A model for substrate recognition by xanthine oxidase.
J. Comput. Aided Mol. Des., 1996
1995
Development of Optimized MST/SCRF Methods for Semiempirical Calculations: The MNDO and PM3 Hamilitonians.
J. Comput. Chem., 1995
1994
J. Comput. Chem., 1994
Optimization of Solute Cavities and van der Waals Parameters in Ab Initio MST-SCRF Calculations of Neutral Molecules.
J. Comput. Chem., 1994
Comparison of NDDO and Quasi-Ab Initio Approaches to Compute Semiempirical Molecular Electrostatic Potentials.
J. Comput. Chem., 1994
1993
<i>Ab initio</i> study of bond stretching: Implications in force-field parametrization for molecular mechanics and dynamics.
J. Comput. Chem., 1993
Molecular interaction potential: A new tool for the theoretical study of molecular reactivity.
J. Comput. Chem., 1993
Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules.
J. Comput. Chem., 1993
Accuracy of free energies of hydration for organic molecules from 6-31g*-derived partial charges.
J. Comput. Chem., 1993
J. Comput. Chem., 1993
J. Comput. Aided Mol. Des., 1993
1992
On the suitability of semiempirical calculations as sources of force field parameters.
J. Comput. Aided Mol. Des., 1992
1990
A practical procedure for the determination of electrostatic charges of large molecules.
J. Comput. Aided Mol. Des., 1990
1989
Comput. Appl. Biosci., 1989
Comput. Appl. Biosci., 1989
1988
Comput. Appl. Biosci., 1988