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Update 1 of: Computational Modeling Approaches to Structure–Function Analysis of G Protein-Coupled Receptors

Chemical reviews, 2011-12, Vol.111 (12), p.PR438-PR535

2011

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Protonation states and conformational ensemble in ligand-based QSAR modeling

Current pharmaceutical design, 2013, Vol.19 (23), p.4323-4329

De Benedetti, Pier G

2013

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Computational Modeling Approaches to Structure−Function Analysis of G Protein-Coupled Receptors

Chemical reviews, 2005-09, Vol.105 (9), p.3297-3351

2005

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Computational modeling approaches to quantitative structure–binding kinetics relationships in drug discovery

Drug discovery today, 2018-07, Vol.23 (7), p.1396-1406

2018

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Multiscale quantum chemical approaches to QSAR modeling and drug design

Drug discovery today, 2014-12, Vol.19 (12), p.1921-1927

2014

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Mechanisms of Inter- and Intramolecular Communication in GPCRs and G Proteins

Journal of the American Chemical Society, 2008-04, Vol.130 (13), p.4310-4325

2008

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Inactive and active states and supramolecular organization of GPCRs: insights from computational modeling

Journal of computer-aided molecular design, 2006-08, Vol.20 (7-8), p.449-461

2006

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The activation process of the α1B-adrenergic receptor: Potential role of protonation and hydrophobicity of a highly conserved aspartate

Proceedings of the National Academy of Sciences - PNAS, 1997-02, Vol.94 (3), p.808-813

1997

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Design, Synthesis, Structural Studies, Biological Evaluation, and Computational Simulations of Novel Potent AT1 Angiotensin II Receptor Antagonists Based on the 4-Phenylquinoline Structure

Journal of medicinal chemistry, 2004-05, Vol.47 (10), p.2574-2586

2004

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Protonation states and conformational dynamics in ligand-target recognition and binding

Current pharmaceutical design, 2013, Vol.19 (23), p.4153

De Benedetti, Pier G

2013

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Computational quantum chemistry and adaptive ligand modeling in mechanistic QSAR

Drug discovery today, 2010-10, Vol.15 (19), p.859-866

2010

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Theoretical investigation of substrate specificity for cytochromes P450 IA2, P450 IID6 and P450 IIIA4

Journal of computer-aided molecular design, 2000-01, Vol.14 (1), p.93-116

2000

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Synthesis, Screening, and Molecular Modeling of New Potent and Selective Antagonists at the α1d Adrenergic Receptor

Journal of medicinal chemistry, 2004-04, Vol.47 (8), p.1900-1918

2004

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Computational modeling of intramolecular and intermolecular communication in GPCRs

Current protein & peptide science, 2009-04, Vol.10 (2), p.173-185

2009

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Ligand-receptor communication and drug design

Current protein & peptide science, 2009-04, Vol.10 (2), p.186-193

2009

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Intra- and intermolecular communications in proteins

Current protein & peptide science, 2009-04, Vol.10 (2), p.108

De Benedetti, Pier G

2009

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Electrostatic Analysis and Brownian Dynamics Simulation of the Association of Plastocyanin and Cytochrome F

Biophysical journal, 2001-12, Vol.81 (6), p.3090-3104

2001

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Structural features of the inactive and active states of the melanin-concentrating hormone receptors: Insights from molecular simulations

Proteins, structure, function, and bioinformatics, 2004-08, Vol.56 (3), p.430-448

2004

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Activation Mechanism of Human Oxytocin Receptor: A Combined Study of Experimental and Computer-Simulated Mutagenesis

Molecular pharmacology, 1999-07, Vol.56 (1), p.214-225

1999

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Editorial (Hot Topic:Protonation States and Conformational Dynamics in Ligand-Target Recognition and Binding)

Current pharmaceutical design, 2013-05, Vol.19 (23), p.4153-4154

Benedetti, Pier G. De

2013

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Synthesis, Pharmacological Evaluation, and Structure−Activity Relationship and Quantitative Structure−Activity Relationship Studies on Novel Derivatives of 2,4-Diamino-6,7-dimethoxyquinazoline α1-Adrenoceptor Antagonists

Journal of medicinal chemistry, 1999-02, Vol.42 (3), p.427-437

1999

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The Interactions of the 5-HT(3) receptor with arylpiperazine, tropane, and quinuclidine ligands

Current topics in medicinal chemistry, 2002-06, Vol.2 (6), p.599

2002

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Novel Potent and Selective Central 5-HT3 Receptor Ligands Provided with Different Intrinsic Efficacy. 1. Mapping the Central 5-HT3 Receptor Binding Site by Arylpiperazine Derivatives

Journal of medicinal chemistry, 1998-02, Vol.41 (5), p.728-741

1998

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Synthesis, Biological Evaluation, and Receptor Docking Simulations of 2-[(Acylamino)ethyl]-1,4-benzodiazepines as κ-Opioid Receptor Agonists Endowed with Antinociceptive and Antiamnesic Activity

Journal of medicinal chemistry, 2003-08, Vol.46 (18), p.3853-3864

2003

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Novel potent 5-HT3 receptor ligands based on the pyrrolidone structure: Synthesis, biological evaluation, and computational rationalization of the ligand-receptor interaction modalities

Bioorganic & medicinal chemistry, 2002-03, Vol.10 (3), p.779-801

2002

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Update 1 of: Computational Modeling Approaches to Structure–Function Analysis of G Protein-Coupled Receptors

Protonation states and conformational ensemble in ligand-based QSAR modeling

Computational Modeling Approaches to Structure−Function Analysis of G Protein-Coupled Receptors

Computational modeling approaches to quantitative structure–binding kinetics relationships in drug discovery

Multiscale quantum chemical approaches to QSAR modeling and drug design

Mechanisms of Inter- and Intramolecular Communication in GPCRs and G Proteins

Inactive and active states and supramolecular organization of GPCRs: insights from computational modeling

The activation process of the α1B-adrenergic receptor: Potential role of protonation and hydrophobicity of a highly conserved aspartate

Design, Synthesis, Structural Studies, Biological Evaluation, and Computational Simulations of Novel Potent AT1 Angiotensin II Receptor Antagonists Based on the 4-Phenylquinoline Structure

Protonation states and conformational dynamics in ligand-target recognition and binding

Computational quantum chemistry and adaptive ligand modeling in mechanistic QSAR

Theoretical investigation of substrate specificity for cytochromes P450 IA2, P450 IID6 and P450 IIIA4

Synthesis, Screening, and Molecular Modeling of New Potent and Selective Antagonists at the α1d Adrenergic Receptor

Computational modeling of intramolecular and intermolecular communication in GPCRs

Ligand-receptor communication and drug design

Intra- and intermolecular communications in proteins

Electrostatic Analysis and Brownian Dynamics Simulation of the Association of Plastocyanin and Cytochrome F

Structural features of the inactive and active states of the melanin-concentrating hormone receptors: Insights from molecular simulations

Activation Mechanism of Human Oxytocin Receptor: A Combined Study of Experimental and Computer-Simulated Mutagenesis

Editorial (Hot Topic:Protonation States and Conformational Dynamics in Ligand-Target Recognition and Binding)

Synthesis, Pharmacological Evaluation, and Structure−Activity Relationship and Quantitative Structure−Activity Relationship Studies on Novel Derivatives of 2,4-Diamino-6,7-dimethoxyquinazoline α1-Adrenoceptor Antagonists

The Interactions of the 5-HT(3) receptor with arylpiperazine, tropane, and quinuclidine ligands

Novel Potent and Selective Central 5-HT3 Receptor Ligands Provided with Different Intrinsic Efficacy. 1. Mapping the Central 5-HT3 Receptor Binding Site by Arylpiperazine Derivatives

Synthesis, Biological Evaluation, and Receptor Docking Simulations of 2-[(Acylamino)ethyl]-1,4-benzodiazepines as κ-Opioid Receptor Agonists Endowed with Antinociceptive and Antiamnesic Activity

Novel potent 5-HT3 receptor ligands based on the pyrrolidone structure: Synthesis, biological evaluation, and computational rationalization of the ligand-receptor interaction modalities

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