4.6 Article

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

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Biochemistry & Molecular Biology

Swiss Target Prediction: updated data and new features for efficient prediction of protein targets of small molecules

Antoine Daina et al.

NUCLEIC ACIDS RESEARCH (2019)

Article Chemistry, Physical

Computational prediction of the pKas of small peptides through Conceptual DFT descriptors

Juan Frau et al.

CHEMICAL PHYSICS LETTERS (2017)

Review Biochemistry & Molecular Biology

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

Luis R. Domingo et al.

MOLECULES (2016)

Article Chemistry, Multidisciplinary

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

Jorge Ignacio Martinez-Araya

JOURNAL OF MATHEMATICAL CHEMISTRY (2015)

Article Chemistry, Physical

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

Eduardo Chamorro et al.

CHEMICAL PHYSICS LETTERS (2013)

Article Chemistry, Organic

Parabolic Reactivity Coloring Molecular Topology: Application to Carcinogenic PAHs

Mihai V. Putz et al.

CURRENT ORGANIC CHEMISTRY (2013)

Article Chemistry, Physical

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

Mihai V. Putz et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)

Article Biochemistry & Molecular Biology

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

Jorge Ignacio Martinez-Araya

JOURNAL OF MOLECULAR MODELING (2013)

Article Chemistry, Physical

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

Leeor Kronik et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Curvature and Frontier Orbital Energies in Density Functional Theory

Tamar Stein et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Article Chemistry, Physical

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

Tamar Ansbacher et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

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

Roberto Peverati et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Communication: Tailoring the optical gap in light-harvesting molecules

A. Karolewski et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

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

Natalia Kuritz et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Organic

The nucleophilicity N index in organic chemistry

Luis R. Domingo et al.

ORGANIC & BIOMOLECULAR CHEMISTRY (2011)

Review Pharmacology & Pharmacy

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

Albert Poater et al.

EXPERT OPINION ON DRUG DELIVERY (2010)

Article Physics, Multidisciplinary

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

Tamar Stein et al.

PHYSICAL REVIEW LETTERS (2010)

Article Chemistry, Multidisciplinary

Modeling the Structure-Property Relationships of Nanoneedles: A Journey Toward Nanomedicine

Albert Poater et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Chemistry, Physical

Net Electrophilicity

Pratim Kumar Chattaraj et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Multidisciplinary

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

Tamar Stein et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Organic

Understanding the mechanism of polar Diels-Alder reactions

Luis R. Domingo et al.

ORGANIC & BIOMOLECULAR CHEMISTRY (2009)

Article Chemistry, Physical

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

Paula Jaramillo et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2008)

Review Chemistry, Organic

Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions.: A theoretical study

Luis R. Domingo et al.

JOURNAL OF ORGANIC CHEMISTRY (2008)

Article Chemistry, Physical

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

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Electrodonating and electroaccepting powers

Jose L. Gazquez et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

Theoretical support for using the Δf(r) descriptor

Christophe Morell et al.

CHEMICAL PHYSICS LETTERS (2006)

Article Chemistry, Physical

Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

New dual descriptor for chemical reactivity

C Morell et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Multidisciplinary

UCSF chimera - A visualization system for exploratory research and analysis

EF Pettersen et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Review Chemistry, Multidisciplinary

Conceptual density functional theory

P Geerlings et al.

CHEMICAL REVIEWS (2003)

Article Chemistry, Physical

A long-range correction scheme for generalized-gradient-approximation exchange functionals

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Multidisciplinary

Variational principles for describing chemical reactions: The Fukui function and chemical hardness revisited

PW Ayers et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)