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Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism

Journal of molecular modeling, 2022-02, Vol.28 (2), p.31-31, Article 31

2022

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Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn–Sham DFT: Barrier Heights/Isomerizations

Chemistry : a European journal, 2017-07, Vol.23 (38), p.9122-9129

2017

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Geometrical distortions and charge transfer in munchnöne regio‐selectivity: A conceptual density functional study

International journal of quantum chemistry, 2017-12, Vol.117 (24), p.n/a

2017

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In silico strategy for detailing the binding modes of a novel family of peptides proven as ghrelin receptor agonists

Journal of molecular modeling, 2020-11, Vol.26 (11), p.294-294, Article 294

2020

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Quality Threshold Clustering of Molecular Dynamics: A Word of Caution

Journal of chemical information and modeling, 2020-02, Vol.60 (2), p.467-472

2020

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The CNDOL Fockian with the configuration interaction of single excited wave functions to model the exciton properties of large molecular systems for photovoltaic devices

Molecular physics, 2023-01, Vol.121 (1)

2023

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1,3 Dipolar Cycloaddition of Münchnones: Factors behind the Regioselectivity

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-01, Vol.127 (3), p.645-660

2023

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Electronic Descriptors for Supervised Spectroscopic Predictions

Journal of chemical theory and computation, 2023-03, Vol.19 (6), p.1818-1826

2023

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Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

The Journal of chemical physics, 2024-06, Vol.160 (21)

2024

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Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn–Sham Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-01, Vol.124 (1), p.126-134

2020

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Quantum mechanical model for Maya Blue

International journal of quantum chemistry, 2008, Vol.108 (10), p.1664-1673

2008

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Understanding the disrupting mechanism of the Tau aggregation motif “306VQIVYK311” by phenylthiazolyl‐hydrazides inhibitors

Journal of molecular recognition, 2020-09, Vol.33 (9), p.n/a

2020

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Understanding the disrupting mechanism of the Tau aggregation motif " 306 VQIVYK 311 " by phenylthiazolyl-hydrazides inhibitors

Journal of molecular recognition, 2020-09, Vol.33 (9), p.e2848

2020

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Pyrrolyl–Silicon Compounds as Precursors for Donor–Acceptor Systems Stabilized by Noncovalent Interactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07, Vol.119 (27), p.7038-7051

2015

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In silico study of the human rhodopsin and meta rhodopsin II/S-arrestin complexes: Impact of single point mutations related to retina degenerative diseases

Proteins, structure, function, and bioinformatics, 2008-03, Vol.70 (4), p.1133-1141

2008

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Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study

Journal of molecular modeling, 2017-08, Vol.23 (8), p.236-15, Article 236

2017

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Similarity measures between excited singlet and triplet electron densities in linear acenes: an application to singlet fission

Molecular physics, 2016-12, Vol.114 (24), p.3650-3657

2016

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Integrating sampling techniques and inverse virtual screening: toward the discovery of artificial peptide-based receptors for ligands

Molecular diversity, 2016-05, Vol.20 (2), p.421-438

2016

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Influence of diosgenin structure on the polymerization kinetics of acrylamide: An experimental and theoretical approach

Journal of molecular structure, 2011-01, Vol.985 (1), p.34-47

2011

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An Approach to Hydration of Model Silica Materials by Exploring Their Multiple Minima Hypersurfaces. The Role of Entropy of Association

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-04, Vol.112 (13), p.2880-2887

2008

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1,3 Dipolar Cycloaddition of Münchnones: Factors behind the Regioselectivity

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-01, Vol.127 (3), p.645-660

2023

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Interaction of brassinolide with essential amino acid residues: A theoretical approach

Journal of molecular graphics & modelling, 2010-04, Vol.28 (7), p.604-611

2010

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Essential amino acids interacting with flavonoids: A theoretical approach

International journal of quantum chemistry, 2005-05, Vol.103 (1), p.82-104

2005

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Kinetics of the condensation reaction of urea and furfural in a heterogeneous phase leading to difurfurylidenetriurea: A calorimetric study

Thermochimica acta, 2019-02, Vol.672, p.79-85

2019

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Un modelo computacional de reacciones relacionadas con el mal de Alzheimer en el nivel molecular

Revista Cubana de Investigaciones Biomédicas, 2002-03, Vol.21 (1), p.54-59

2002

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Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism

Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn–Sham DFT: Barrier Heights/Isomerizations

Geometrical distortions and charge transfer in munchnöne regio‐selectivity: A conceptual density functional study

In silico strategy for detailing the binding modes of a novel family of peptides proven as ghrelin receptor agonists

Quality Threshold Clustering of Molecular Dynamics: A Word of Caution

The CNDOL Fockian with the configuration interaction of single excited wave functions to model the exciton properties of large molecular systems for photovoltaic devices

1,3 Dipolar Cycloaddition of Münchnones: Factors behind the Regioselectivity

Electronic Descriptors for Supervised Spectroscopic Predictions

Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn–Sham Density Functional Theory

Quantum mechanical model for Maya Blue

Understanding the disrupting mechanism of the Tau aggregation motif “306VQIVYK311” by phenylthiazolyl‐hydrazides inhibitors

Understanding the disrupting mechanism of the Tau aggregation motif " 306 VQIVYK 311 " by phenylthiazolyl-hydrazides inhibitors

Pyrrolyl–Silicon Compounds as Precursors for Donor–Acceptor Systems Stabilized by Noncovalent Interactions

In silico study of the human rhodopsin and meta rhodopsin II/S-arrestin complexes: Impact of single point mutations related to retina degenerative diseases

Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study

Similarity measures between excited singlet and triplet electron densities in linear acenes: an application to singlet fission

Integrating sampling techniques and inverse virtual screening: toward the discovery of artificial peptide-based receptors for ligands

Influence of diosgenin structure on the polymerization kinetics of acrylamide: An experimental and theoretical approach

An Approach to Hydration of Model Silica Materials by Exploring Their Multiple Minima Hypersurfaces. The Role of Entropy of Association

1,3 Dipolar Cycloaddition of Münchnones: Factors behind the Regioselectivity

Interaction of brassinolide with essential amino acid residues: A theoretical approach

Essential amino acids interacting with flavonoids: A theoretical approach

Kinetics of the condensation reaction of urea and furfural in a heterogeneous phase leading to difurfurylidenetriurea: A calorimetric study

Un modelo computacional de reacciones relacionadas con el mal de Alzheimer en el nivel molecular

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