List of works - Julio Caballero

1-Benzyl-1,2,3,4-tetrahydro-β-carboline as channel blocker of N-methyl-D-aspartate receptors.

scientific article published in February 2012

2D Autocorrelation modeling of the negative inotropic activity of calcium entry blockers using Bayesian-regularized genetic neural networks.

scientific article published on 26 January 2006

2D Autocorrelation, CoMFA, and CoMSIA modeling of protein tyrosine kinases' inhibition by substituted pyrido[2,3-d]pyrimidine derivatives.

scientific article published on 13 October 2007

2D autocorrelation modelling of the inhibitory activity of cytokinin-derived cyclin-dependent kinase inhibitors.

scientific article published on 7 April 2006

3D-QSAR (CoMFA and CoMSIA) and pharmacophore (GALAHAD) studies on the differential inhibition of aldose reductase by flavonoid compounds ⬇️

scientific article published on September 21, 2010

3D-QSAR Modeling of Non-peptide Antagonists for the Human Luteinizing Hormone-releasing Hormone Receptor ⬇️

scientific article published on June 1, 2013

A CoMSIA study on the adenosine kinase inhibition of pyrrolo[2,3-d]pyrimidine nucleoside analogues.

scientific article

A novel class of selective acetylcholinesterase inhibitors: synthesis and evaluation of (E)-2-(benzo[d]thiazol-2-yl)-3-heteroarylacrylonitriles

scientific article published on 15 October 2012

Amino Acid Sequence Autocorrelation vectors and ensembles of Bayesian-Regularized Genetic Neural Networks for prediction of conformational stability of human lysozyme mutants

scientific article published in May 2006

Amino acid sequence autocorrelation vectors and Bayesian-regularized genetic neural networks for modeling protein conformational stability: gene V protein mutants

scientific article published in June 2007

Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles

scientific article

Artificial neural networks from MATLAB in medicinal chemistry. Bayesian-regularized genetic neural networks (BRGNN): application to the prediction of the antagonistic activity against human platelet thrombin receptor (PAR-1).

scientific article published in January 2008

Bayesian-regularized genetic neural networks applied to the modeling of non-peptide antagonists for the human luteinizing hormone-releasing hormone receptor.

scientific article published on 28 February 2006

Binding studies and quantitative structure-activity relationship of 3-amino-1H-indazoles as inhibitors of GSK3β

scientific article published on 25 August 2011

BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations

scientific article published on 06 November 2019

Chalcone derivatives as non-canonical ligands of TRPV1

scientific article published on 23 April 2019

Chlorogenic acid inhibits human platelet activation and thrombus formation.

scientific article

Classification of conformational stability of protein mutants from 3D pseudo-folding graph representation of protein sequences using support vector machines

scientific article published on 01 January 2008

Computational study of the interactions between guanine derivatives and cyclin-dependent kinase 2 (CDK2) by CoMFA and QM/MM.

scientific article published in January 2010

Computational study on the interaction of N1 substituted pyrazole derivatives with B-raf kinase: an unusual water wire hydrogen-bond network and novel interactions at the entrance of the active site.

scientific article published in June 2010

Considerations for Docking of Selective Angiotensin-Converting Enzyme Inhibitors

scientific article published on 11 January 2020

Continental and Antarctic Lichens: isolation, identification and molecular modeling of the depside tenuiorin from the Antarctic lichen Umbilicaria antarctica as tau protein inhibitor

scientific article published on 02 November 2018

Development of indazolylpyrimidine derivatives as high-affine EphB4 receptor ligands and potential PET radiotracers

scientific article published on 2 July 2015

Direct and Auger Electron-Induced, Single- and Double-Strand Breaks on Plasmid DNA Caused by 99mTc-Labeled Pyrene Derivatives and the Effect of Bonding Distance

scientific article

Discovery of Novel TASK-3 Channel Blockers Using a Pharmacophore-Based Virtual Screening

scientific article published on 17 August 2019

Docking and quantitative structure-activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A (PDE3A) inhibitors

scientific article published on 7 December 2017

Docking and quantitative structure-activity relationship of oxadiazole derivates as inhibitors of GSK3β.

scientific article published in October 2013

Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Me

scientific article published on 13 April 2011

Docking and quantitative structure-activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase

scientific article published on 07 April 2009

Docking and quantitative structure-activity relationship studies for the bisphenylbenzimidazole family of non-nucleoside inhibitors of HIV-1 reverse transcriptase

scientific article

Docking, Interaction Fingerprint, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) of Sigma1 Receptor Ligands, Analogs of the Neuroprotective Agent RC-33

scientific article published on 11 July 2019

Easy Identification of Residues Involved on Structural Differences Between Nonphosphorylated and Phosphorylated CDK2Cyclin A Complexes Using Two-Dimensional Networks

scientific article published on 28 November 2013

Effects of beta-cyclodextrin-dextran polymer on stability properties of trypsin

scientific article published on 01 September 2003

Ensembles of Bayesian-regularized genetic neural networks for modeling of acetylcholinesterase inhibition by huprines

scientific article published in October 2006

Flavonoids as CDK1 Inhibitors: Insights in Their Binding Orientations and Structure-Activity Relationship

scientific article

Genetic algorithm optimization in drug design QSAR: Bayesian-regularized genetic neural networks (BRGNN) and genetic algorithm-optimized support vectors machines (GA-SVM).

scientific article published on 20 March 2010

Genetic neural network modeling of the selective inhibition of the intermediate-conductance Ca2+ -activated K+ channel by some triarylmethanes using topological charge indexes descriptors.

scientific article published in November 2005

Identification of Mycobacterium tuberculosis CtpF as a target for designing new antituberculous compounds

scientific article published on 09 December 2019

Identification of a potent and selective σ₁ receptor agonist potentiating NGF-induced neurite outgrowth in PC12 cells

scientific article published on 14 September 2011

Improved anti-inflammatory and pharmacokinetic properties for superoxide dismutase by chemical glycosidation with carboxymethylchitin

scientific article

Improved pharmacological properties for superoxide dismutase modified with mannan

scientific article published on 01 June 2006

In silico comparison of antimycobacterial natural products with known antituberculosis drugs

scientific article published on 22 February 2013

In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent.

scientific article published on 4 January 2018

Inhibition of platelet activation and thrombus formation by adenosine and inosine: studies on their relative contribution and molecular modeling

scientific article

Insights into the Structural Requirements of 2(S)-Amino-6-Boronohexanoic Acid Derivatives as Arginase I Inhibitors: 3D-QSAR, Docking, and Interaction Fingerprint Studies

scientific article published on 28 September 2018

Insights into the interactions between maleimide derivates and GSK3β combining molecular docking and QSAR

scientific article

Insights into the structural basis of N2 and O6 substituted guanine derivatives as cyclin-dependent kinase 2 (CDK2) inhibitors: prediction of the binding modes and potency of the inhibitors by docking and ONIOM calculations.

scientific article

Insights into the structure of urea-like compounds as inhibitors of the juvenile hormone epoxide hydrolase (JHEH) of the tobacco hornworm Manduca sexta: analysis of the binding modes and structure-activity relationships of the inhibitors by docking

scientific article published on 04 December 2010

Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: study of binding mode of diaster

scientific article published on October 31, 2011

Is It Reliable to Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data?

scientific article published on 28 April 2018

Is It Reliable to Use Common Molecular Docking Methods for Comparing the Binding Affinities of Enantiomer Pairs for Their Protein Target?

scientific article (publication date: 20 April 2016)

K₂p channels in plants and animals.

scientific article

LigRMSD: A web server for automatic structure matching and RMSD calculations among identical and similar compounds in protein-ligand docking

scientific article published on 11 January 2020

Linear and nonlinear QSAR study of N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives as matrix metalloproteinase inhibitors.

scientific article published on 28 February 2006

Linear and nonlinear modeling of antifungal activity of some heterocyclic ring derivatives using multiple linear regression and Bayesian-regularized neural networks.

scientific article published on 21 October 2005

Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study

scientific article published on 04 September 2019

Minimizing the risk of reporting false aromaticity and antiaromaticity in inorganic heterocycles following magnetic criteria

scientific article published on 17 March 2014

Modeling of acetylcholinesterase inhibition by tacrine analogues using Bayesian-regularized Genetic Neural Networks and ensemble averaging

scientific article published in December 2006

Modeling of activity of cyclic urea HIV-1 protease inhibitors using regularized-artificial neural networks

scientific article

Modeling of cyclin-dependent kinase inhibition by 1H-pyrazolo[3,4-d]pyrimidine derivatives using artificial neural network ensembles.

scientific article published in November 2005

Modeling of farnesyltransferase inhibition by some thiol and non-thiol peptidomimetic inhibitors using genetic neural networks and RDF approaches.

scientific article published on 26 September 2005

Molecular dynamics simulations and CD spectroscopy reveal hydration-induced unfolding of the intrinsically disordered LEA proteins COR15A and COR15B from Arabidopsis thaliana.

scientific article published on 3 June 2016

Multi-scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins

scientific article published on 05 August 2020

Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitors

scientific article published on 26 October 2018

New Insights into the Opening of the Occluded Ligand-Binding Pocket of Sigma1 Receptor: Binding of a Novel Bivalent RC-33 Derivative

scientific article published on 20 December 2019

New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function

scientific article published on 17 February 2015

Omega hydroxylated JA-Ile is an endogenous bioactive jasmonate that signals through the canonical jasmonate signaling pathway

scientific article published on 29 August 2019

Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case.

scientific article published on 5 June 2014

Protective mechanisms of adenosine 5'-monophosphate in platelet activation and thrombus formation.

scientific article published on 5 December 2013

Proteochemometric modeling of the inhibition complexes of matrix metalloproteinases with N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives using topological autocorrelation interaction matrix and model ensemble averaging

scientific article published on 12 June 2008

Proteometric study of ghrelin receptor function variations upon mutations using amino acid sequence autocorrelation vectors and genetic algorithm-based least square support vector machines.

scientific article published on 15 November 2006

QSAR analysis for heterocyclic antifungals

scientific article published on 24 January 2007

QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase

scientific article published in September 2006

QSAR modeling of matrix metalloproteinase inhibition by N-hydroxy-alpha-phenylsulfonylacetamide derivatives.

scientific article published on 10 June 2007

QSAR models for predicting the activity of non-peptide luteinizing hormone-releasing hormone (LHRH) antagonists derived from erythromycin A using quantum chemical properties

scientific article published on 10 January 2007

Quality Threshold Clustering of Molecular Dynamics: A Word of Caution

scientific article published on 27 September 2019

Quantitative Structure–Activity Relationship of Organosulphur Compounds as Soybean 15‐Lipoxygenase Inhibitors Using CoMFA and CoMSIA ⬇️

scientific article published on October 11, 2010

Quantitative structure-activity relationship modeling of growth hormone secretagogues agonist activity of some tetrahydroisoquinoline 1-carboxamides.

scientific article published in January 2007

Quantitative structure-activity relationship of rubiscolin analogues as delta opioid peptides using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA).

scientific article

Quantitative structure-activity relationship to predict differential inhibition of aldose reductase by flavonoid compounds

scientific article published on 01 May 2005

Radiofluorinated N-Octanoyl Dopamine ([18F]F-NOD) as a Tool To Study Tissue Distribution and Elimination of NOD in Vitro and in Vivo

scientific article

Secondary Metabolites in Ramalina terebrata Detected by UHPLC/ESI/MS/MS and Identification of Parietin as Tau Protein Inhibitor

scientific article

Structural Requirements of N-alpha-Mercaptoacetyl Dipeptide (NAMdP) Inhibitors of Pseudomonas Aeruginosa Virulence Factor LasB: 3D-QSAR, Molecular Docking, and Interaction Fingerprint Studies ⬇️

scientific article published on 05 December 2019

Structural and Affinity Determinants in the Interaction between Alcohol Acyltransferase from F. x ananassa and Several Alcohol Substrates: A Computational Study

scientific article

Structural requirements of pyrido[2,3-d]pyrimidin-7-one as CDK4/D inhibitors: 2D autocorrelation, CoMFA and CoMSIA analyses

scientific article published on 25 April 2008

Study of Interaction Energies between the PAMAM Dendrimer and Nonsteroidal Anti-Inflammatory Drug Using a Distributed Computational Strategy and Experimental Analysis by ESI-MS/MS ⬇️

scientific article published on February 10, 2012

Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations.

scientific article

Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA

scientific article

Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations.

scientific article published on 5 February 2018

Study of the affinity between the protein kinase PKA and peptide substrates derived from kemptide using molecular dynamics simulations and MM/GBSA.

scientific article

Study of the interaction between progesterone and beta-cyclodextrin by electrochemical techniques and steered molecular dynamics

scientific article published on 30 July 2008

Studying the phosphoryl transfer mechanism of the phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations

scientific article published on 28 January 2019

Synthesis of coumarin derivatives as fluorescent probes for membrane and cell dynamics studies.

scientific article published on 11 February 2014

Synthesis of diN-Substituted Glycyl-Phenylalanine Derivatives by Using Ugi Four Component Reaction and Their Potential as Acetylcholinesterase Inhibitors

Synthesis, in silico, in vitro, and in vivo investigation of 5-[¹¹C]methoxy-substituted sunitinib, a tyrosine kinase inhibitor of VEGFR-2.

scientific article

The Dynamic Nonprime Binding of Sampatrilat to the C-Domain of Angiotensin-Converting Enzyme

scientific article published on 13 December 2016

The latest automated docking technologies for novel drug discovery

scientific article published on 23 December 2020

The pH sensor of the plant K+-uptake channel KAT1 is built from a sensory cloud rather than from single key amino acids

scientific article published on 01 February 2012

Transforming non-selective angiotensin-converting enzymes inhibitors in C- and N-domain selective inhibitors by using computational tools

scientific article published on 23 December 2019

Ultrasound-assisted phase-transfer catalysis method in an aqueous medium to promote the Knoevenagel reaction: Advantages over the conventional and microwave-assisted solvent-free/catalyst-free method

scientific article published on 01 March 2014

Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors

scientific article published on 28 May 2015

List of works by Julio Caballero

1-Benzyl-1,2,3,4-tetrahydro-β-carboline as channel blocker of N-methyl-D-aspartate receptors.

2D Autocorrelation modeling of the negative inotropic activity of calcium entry blockers using Bayesian-regularized genetic neural networks.

2D Autocorrelation, CoMFA, and CoMSIA modeling of protein tyrosine kinases' inhibition by substituted pyrido[2,3-d]pyrimidine derivatives.

2D autocorrelation modelling of the inhibitory activity of cytokinin-derived cyclin-dependent kinase inhibitors.

3D-QSAR (CoMFA and CoMSIA) and pharmacophore (GALAHAD) studies on the differential inhibition of aldose reductase by flavonoid compounds ⬇️

3D-QSAR Modeling of Non-peptide Antagonists for the Human Luteinizing Hormone-releasing Hormone Receptor ⬇️

A CoMSIA study on the adenosine kinase inhibition of pyrrolo[2,3-d]pyrimidine nucleoside analogues.

A novel class of selective acetylcholinesterase inhibitors: synthesis and evaluation of (E)-2-(benzo[d]thiazol-2-yl)-3-heteroarylacrylonitriles

Amino Acid Sequence Autocorrelation vectors and ensembles of Bayesian-Regularized Genetic Neural Networks for prediction of conformational stability of human lysozyme mutants

Amino acid sequence autocorrelation vectors and Bayesian-regularized genetic neural networks for modeling protein conformational stability: gene V protein mutants

Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles

Artificial neural networks from MATLAB in medicinal chemistry. Bayesian-regularized genetic neural networks (BRGNN): application to the prediction of the antagonistic activity against human platelet thrombin receptor (PAR-1).

Bayesian-regularized genetic neural networks applied to the modeling of non-peptide antagonists for the human luteinizing hormone-releasing hormone receptor.

Binding studies and quantitative structure-activity relationship of 3-amino-1H-indazoles as inhibitors of GSK3β

BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations

Chalcone derivatives as non-canonical ligands of TRPV1

Chlorogenic acid inhibits human platelet activation and thrombus formation.

Classification of conformational stability of protein mutants from 3D pseudo-folding graph representation of protein sequences using support vector machines

Computational study of the interactions between guanine derivatives and cyclin-dependent kinase 2 (CDK2) by CoMFA and QM/MM.

Computational study on the interaction of N1 substituted pyrazole derivatives with B-raf kinase: an unusual water wire hydrogen-bond network and novel interactions at the entrance of the active site.

Considerations for Docking of Selective Angiotensin-Converting Enzyme Inhibitors

Continental and Antarctic Lichens: isolation, identification and molecular modeling of the depside tenuiorin from the Antarctic lichen Umbilicaria antarctica as tau protein inhibitor

Development of indazolylpyrimidine derivatives as high-affine EphB4 receptor ligands and potential PET radiotracers

Direct and Auger Electron-Induced, Single- and Double-Strand Breaks on Plasmid DNA Caused by 99mTc-Labeled Pyrene Derivatives and the Effect of Bonding Distance

Discovery of Novel TASK-3 Channel Blockers Using a Pharmacophore-Based Virtual Screening

Docking and quantitative structure-activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A (PDE3A) inhibitors

Docking and quantitative structure-activity relationship of oxadiazole derivates as inhibitors of GSK3β.

Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Me

Docking and quantitative structure-activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase

Docking and quantitative structure-activity relationship studies for the bisphenylbenzimidazole family of non-nucleoside inhibitors of HIV-1 reverse transcriptase

Docking, Interaction Fingerprint, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) of Sigma1 Receptor Ligands, Analogs of the Neuroprotective Agent RC-33

Easy Identification of Residues Involved on Structural Differences Between Nonphosphorylated and Phosphorylated CDK2Cyclin A Complexes Using Two-Dimensional Networks

Effects of beta-cyclodextrin-dextran polymer on stability properties of trypsin

Ensembles of Bayesian-regularized genetic neural networks for modeling of acetylcholinesterase inhibition by huprines

Flavonoids as CDK1 Inhibitors: Insights in Their Binding Orientations and Structure-Activity Relationship

Genetic algorithm optimization in drug design QSAR: Bayesian-regularized genetic neural networks (BRGNN) and genetic algorithm-optimized support vectors machines (GA-SVM).

Genetic neural network modeling of the selective inhibition of the intermediate-conductance Ca2+ -activated K+ channel by some triarylmethanes using topological charge indexes descriptors.

Identification of Mycobacterium tuberculosis CtpF as a target for designing new antituberculous compounds

Identification of a potent and selective σ₁ receptor agonist potentiating NGF-induced neurite outgrowth in PC12 cells

Improved anti-inflammatory and pharmacokinetic properties for superoxide dismutase by chemical glycosidation with carboxymethylchitin

Improved pharmacological properties for superoxide dismutase modified with mannan

In silico comparison of antimycobacterial natural products with known antituberculosis drugs

In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent.

Inhibition of platelet activation and thrombus formation by adenosine and inosine: studies on their relative contribution and molecular modeling

Insights into the Structural Requirements of 2(S)-Amino-6-Boronohexanoic Acid Derivatives as Arginase I Inhibitors: 3D-QSAR, Docking, and Interaction Fingerprint Studies

Insights into the interactions between maleimide derivates and GSK3β combining molecular docking and QSAR

Insights into the structural basis of N2 and O6 substituted guanine derivatives as cyclin-dependent kinase 2 (CDK2) inhibitors: prediction of the binding modes and potency of the inhibitors by docking and ONIOM calculations.

Insights into the structure of urea-like compounds as inhibitors of the juvenile hormone epoxide hydrolase (JHEH) of the tobacco hornworm Manduca sexta: analysis of the binding modes and structure-activity relationships of the inhibitors by docking

Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: study of binding mode of diaster

Is It Reliable to Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data?

Is It Reliable to Use Common Molecular Docking Methods for Comparing the Binding Affinities of Enantiomer Pairs for Their Protein Target?

K₂p channels in plants and animals.

LigRMSD: A web server for automatic structure matching and RMSD calculations among identical and similar compounds in protein-ligand docking

Linear and nonlinear QSAR study of N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives as matrix metalloproteinase inhibitors.

Linear and nonlinear modeling of antifungal activity of some heterocyclic ring derivatives using multiple linear regression and Bayesian-regularized neural networks.

Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study

Minimizing the risk of reporting false aromaticity and antiaromaticity in inorganic heterocycles following magnetic criteria

Modeling of acetylcholinesterase inhibition by tacrine analogues using Bayesian-regularized Genetic Neural Networks and ensemble averaging

Modeling of activity of cyclic urea HIV-1 protease inhibitors using regularized-artificial neural networks

Modeling of cyclin-dependent kinase inhibition by 1H-pyrazolo[3,4-d]pyrimidine derivatives using artificial neural network ensembles.

Modeling of farnesyltransferase inhibition by some thiol and non-thiol peptidomimetic inhibitors using genetic neural networks and RDF approaches.

Molecular dynamics simulations and CD spectroscopy reveal hydration-induced unfolding of the intrinsically disordered LEA proteins COR15A and COR15B from Arabidopsis thaliana.

Multi-scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins

Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitors

New Insights into the Opening of the Occluded Ligand-Binding Pocket of Sigma1 Receptor: Binding of a Novel Bivalent RC-33 Derivative

New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function

Omega hydroxylated JA-Ile is an endogenous bioactive jasmonate that signals through the canonical jasmonate signaling pathway

Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case.

Protective mechanisms of adenosine 5'-monophosphate in platelet activation and thrombus formation.

Proteochemometric modeling of the inhibition complexes of matrix metalloproteinases with N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives using topological autocorrelation interaction matrix and model ensemble averaging

Proteometric study of ghrelin receptor function variations upon mutations using amino acid sequence autocorrelation vectors and genetic algorithm-based least square support vector machines.

QSAR analysis for heterocyclic antifungals

QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase

QSAR modeling of matrix metalloproteinase inhibition by N-hydroxy-alpha-phenylsulfonylacetamide derivatives.

QSAR models for predicting the activity of non-peptide luteinizing hormone-releasing hormone (LHRH) antagonists derived from erythromycin A using quantum chemical properties

Quality Threshold Clustering of Molecular Dynamics: A Word of Caution

Quantitative Structure–Activity Relationship of Organosulphur Compounds as Soybean 15‐Lipoxygenase Inhibitors Using CoMFA and CoMSIA ⬇️

Quantitative structure-activity relationship modeling of growth hormone secretagogues agonist activity of some tetrahydroisoquinoline 1-carboxamides.

Quantitative structure-activity relationship of rubiscolin analogues as delta opioid peptides using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA).