Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H

Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin

(2019) Juan Frau et al.   MOLECULES

SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules

(2019) Antoine Daina et al.   NUCLEIC ACIDS RESEARCH

Computational prediction of bioactivity scores and chemical reactivity properties of the Parasin I therapeutic peptide of marine origin through the calculation of global and local conceptual DFT descriptors

(2019) Norma Flores-Holguín et al.   THEORETICAL CHEMISTRY ACCOUNTS

A fast and simple evaluation of the chemical reactivity properties of the Pristinamycin family of antimicrobial peptides

(2019) Norma Flores-Holguín et al.   CHEMICAL PHYSICS LETTERS

Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT

(2018) Juan Frau et al.   Marine Drugs

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

(2016) Luis Domingo et al.   MOLECULES

Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

(2014) Jorge Ignacio Martínez-Araya   JOURNAL OF MATHEMATICAL CHEMISTRY

On the nature of Parr functions to predict the most reactive sites along organic polar reactions

(2013) Eduardo Chamorro et al.   CHEMICAL PHYSICS LETTERS

Parabolic Reactivity “Coloring” Molecular Topology: Application to Carcinogenic PAHs

(2013) Mihai Putz et al.   CURRENT ORGANIC CHEMISTRY

Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory

(2013) Mihai V. Putz et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Determining Chemical Reactivity Driving Biological Activity from SMILES Transformations: The Bonding Mechanism of Anti-HIV Pyrimidines

(2013) Mihai Putz et al.   MOLECULES

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach

(2012) Jorge Ignacio Martínez-Araya   JOURNAL OF MOLECULAR MODELING

Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential

(2012) Jorge Ignacio Martínez-Araya   JOURNAL OF MOLECULAR MODELING

Curvature and Frontier Orbital Energies in Density Functional Theory

(2012) Tamar Stein et al.   Journal of Physical Chemistry Letters

Calculation of transition dipole moment in fluorescent proteins—towards efficient energy transfer

(2012) Tamar Ansbacher et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

(2012) Luis R. Domingo et al.   RSC Advances

Communication: Tailoring the optical gap in light-harvesting molecules

(2011) A. Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution

(2011) Natalia Kuritz et al.   Journal of Chemical Theory and Computation

The nucleophilicity N index in organic chemistry

(2011) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Computational methods to predict the reactivity of nanoparticles through structure–property relationships

(2010) Albert Poater et al.   Expert Opinion on Drug Delivery

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

(2010) Tamar Stein et al.   JOURNAL OF CHEMICAL PHYSICS

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Net Electrophilicity

(2009) Pratim Kumar Chattaraj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding the mechanism of polar Diels–Alder reactions

(2009) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine

(2008) Albert Poater et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A further exploration of a nucleophilicity index based on the gas-phase ionization potentials

(2008) Paula Jaramillo et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study†

(2008) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS