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Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents

PloS one, 2015-05, Vol.10 (5), p.e0127034-e0127034

2015

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Determining the Energetics of Small β‑Sheet Peptides using Adaptive Steered Molecular Dynamics

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.2028-2037

2016

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Energetics and structure of alanine-rich α-helices via adaptive steered molecular dynamics

Biophysical journal, 2021-05, Vol.120 (10), p.2009-2018

2021

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The relative stability of trpzip1 and its mutants determined by computation and experiment

RSC advances, 2020-02, Vol.1 (11), p.652-6535

2020

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Tertiary Plasticity Drives the Efficiency of Enterocin 7B Interactions with Lipid Membranes

The journal of physical chemistry. B, 2024-03, Vol.128 (9), p.2100-2113

2024

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Adaptive steered molecular dynamics of biomolecules

Molecular simulation, 2021-03, Vol.47 (5), p.408-419

2021

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Benchmarking Adaptive Steered Molecular Dynamics (ASMD) on CHARMM Force Fields

Chemphyschem, 2022-09, Vol.23 (17), p.e202200175-n/a

2022

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Molecular basis of agonist docking in a human GPR103 homology model by site‐directed mutagenesis and structure–activity relationship studies

British journal of pharmacology, 2014-10, Vol.171 (19), p.4425-4439

2014

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New aromatase inhibitors. Synthesis and biological activity of aryl-substituted pyrrolizine and indolizine derivatives

Bioorganic & medicinal chemistry, 2000-05, Vol.8 (5), p.945-955

2000

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Prediction of the Daphnia acute toxicity from heterogeneous data

Chemosphere (Oxford), 2001-07, Vol.44 (3), p.407-422

2001

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Prediction of the fish acute toxicity from heterogeneous data coming from notification files

Chemosphere (Oxford), 1999-06, Vol.38 (14), p.3261-3276

1999

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Applicability of CATALYST in Ecotoxicology, a New Promising Tool for 3D-QSAR: Study of Chlorophenols

Ecotoxicology and environmental safety, 1999-07, Vol.43 (3), p.241-251

1999

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Clustering files of chemical structures using the Székely–Rizzo generalization of Ward's method

Journal of molecular graphics & modelling, 2009-09, Vol.28 (2), p.187-195

2009

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The Maximum Common Substructure as a Molecular Depiction in a Supervised Classification Context: Experiments in Quantitative Structure/Biodegradability Relationships

Journal of Chemical Information and Computer Sciences, 2002-09, Vol.42 (5), p.1043-1052

2002

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Molecular basis of agonist docking in a human GPR 103 homology model by site‐directed mutagenesis and structure–activity relationship studies

British journal of pharmacology, 2014-10, Vol.171 (19), p.4425-4439

2014

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Design and synthesis of a new type of non steroidal human aromatase inhibitors

Bioorganic & medicinal chemistry letters, 1998-05, Vol.8 (9), p.1041-1044

1998

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Determining the Energetics of Small [beta]-Sheet Peptides using Adaptive Steered Molecular Dynamics

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.2028-2037

2016

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First tricyclic oximino derivatives as 5-HT3 ligands

Bioorganic & medicinal chemistry letters, 2001-02, Vol.11 (4), p.453-457

2001

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MR 20492 and MR 20494: two indolizinone derivatives that strongly inhibit human aromatase

The Journal of steroid biochemistry and molecular biology, 1999-07, Vol.70 (1), p.59-71

1999

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Study of substrate specificity of human aromatase by site directed mutagenesis

European journal of biochemistry, 2002-03, Vol.269 (5), p.1393-1405

2002

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Applicability of CoMFA in Ecotoxicology: A Critical Study on Chlorophenols

Ecotoxicology and environmental safety, 1995-06, Vol.31 (1), p.37-48

1995

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Ecotoxicological endpoints in European notification procedure impact on the classification for the aquatic environment

Chemosphere (Oxford), 1999-05, Vol.38 (12), p.2849-2863

1999

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Seizure onset times for rats receiving systemic lithium and pilocarpine: Sources of variability

Pharmacology, biochemistry and behavior, 2002-01, Vol.71 (1), p.7-17

2002

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Comparative molecular field analysis of CCK-B antagonists

European journal of medicinal chemistry, 1994, Vol.29 (6), p.487-494

1994

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Emergent properties following brain injury: the claustrum as a major component of a pathway that influences nociceptive thresholds to foot shock in rats

Perceptual and motor skills, 1997-10, Vol.85 (2), p.387

1997

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Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents

Determining the Energetics of Small β‑Sheet Peptides using Adaptive Steered Molecular Dynamics

Energetics and structure of alanine-rich α-helices via adaptive steered molecular dynamics

The relative stability of trpzip1 and its mutants determined by computation and experiment

Tertiary Plasticity Drives the Efficiency of Enterocin 7B Interactions with Lipid Membranes

Adaptive steered molecular dynamics of biomolecules

Benchmarking Adaptive Steered Molecular Dynamics (ASMD) on CHARMM Force Fields

Molecular basis of agonist docking in a human GPR103 homology model by site‐directed mutagenesis and structure–activity relationship studies

New aromatase inhibitors. Synthesis and biological activity of aryl-substituted pyrrolizine and indolizine derivatives

Prediction of the Daphnia acute toxicity from heterogeneous data

Prediction of the fish acute toxicity from heterogeneous data coming from notification files

Applicability of CATALYST in Ecotoxicology, a New Promising Tool for 3D-QSAR: Study of Chlorophenols

Clustering files of chemical structures using the Székely–Rizzo generalization of Ward's method

The Maximum Common Substructure as a Molecular Depiction in a Supervised Classification Context: Experiments in Quantitative Structure/Biodegradability Relationships

Molecular basis of agonist docking in a human GPR 103 homology model by site‐directed mutagenesis and structure–activity relationship studies

Design and synthesis of a new type of non steroidal human aromatase inhibitors

Determining the Energetics of Small [beta]-Sheet Peptides using Adaptive Steered Molecular Dynamics

First tricyclic oximino derivatives as 5-HT3 ligands

MR 20492 and MR 20494: two indolizinone derivatives that strongly inhibit human aromatase

Study of substrate specificity of human aromatase by site directed mutagenesis

Applicability of CoMFA in Ecotoxicology: A Critical Study on Chlorophenols

Ecotoxicological endpoints in European notification procedure impact on the classification for the aquatic environment

Seizure onset times for rats receiving systemic lithium and pilocarpine: Sources of variability

Comparative molecular field analysis of CCK-B antagonists

Emergent properties following brain injury: the claustrum as a major component of a pathway that influences nociceptive thresholds to foot shock in rats

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