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Excessive aggregation of membrane proteins in the Martini model

PloS one, 2017-11, Vol.12 (11), p.e0187936-e0187936

2017

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Hypothetical Outcome Plots Outperform Error Bars and Violin Plots for Inferences about Reliability of Variable Ordering

PloS one, 2015-11, Vol.10 (11), p.e0142444-e0142444

2015

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Reversing allosteric communication: From detecting allosteric sites to inducing and tuning targeted allosteric response

PLoS computational biology, 2018-06, Vol.14 (6), p.e1006228-e1006228

2018

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Cooperativity in Binding Processes: New Insights from Phenomenological Modeling

PloS one, 2015-12, Vol.10 (12), p.e0146043-e0146043

2015

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Binding pocket dynamics along the recovery stroke of human β-cardiac myosin

PLoS computational biology, 2023-05, Vol.19 (5), p.e1011099

2023

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Integrative modeling of diverse protein-peptide systems using CABS-dock

PLoS computational biology, 2023-07, Vol.19 (7), p.e1011275-e1011275

2023

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STREAK: A supervised cell surface receptor abundance estimation strategy for single cell RNA-sequencing data using feature selection and thresholded gene set scoring

PLoS computational biology, 2023-08, Vol.19 (8), p.e1011413

2023

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Funneling modulatory peptide design with generative models: Discovery and characterization of disruptors of calcineurin protein-protein interactions

PLoS computational biology, 2023-02, Vol.19 (2), p.e1010874-e1010874

2023

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Biosorption of Cr(VI) by Ceratocystis paradoxa MSR2 using isotherm modelling, kinetic study and optimization of batch parameters using response surface methodology

PloS one, 2015-03, Vol.10 (3), p.e0118999-e0118999

2015

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Multienzyme deep learning models improve peptide de novo sequencing by mass spectrometry proteomics

PLoS computational biology, 2023-01, Vol.19 (1), p.e1010457-e1010457

2023

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Enzymatic oxidation of cholesterol: properties and functional effects of cholestenone in cell membranes

PloS one, 2014-08, Vol.9 (8), p.e103743-e103743

2014

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Identification of functional candidates amongst hypothetical proteins of Treponema pallidum ssp. pallidum

PloS one, 2015-04, Vol.10 (4), p.e0124177-e0124177

2015

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Computationally identified novel agonists for GPRC6A

PloS one, 2018-04, Vol.13 (4), p.e0195980

2018

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Are there physicochemical differences between allosteric and competitive ligands?

PLoS computational biology, 2017-11, Vol.13 (11), p.e1005813-e1005813

2017

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Identification of small molecules uncoupling the Notch::Jagged interaction through an integrated high-throughput screening

PloS one, 2017-11, Vol.12 (11), p.e0182640-e0182640

2017

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Systematic, network-based characterization of therapeutic target inhibitors

PLoS computational biology, 2017-10, Vol.13 (10), p.e1005599-e1005599

2017

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A computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites

PloS one, 2014-08, Vol.9 (8), p.e104822-e104822

2014

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Sparsification of long range force networks for molecular dynamics simulations

PloS one, 2019-04, Vol.14 (4), p.e0213262-e0213262

2019

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Characterisation of a New Family of Carboxyl Esterases with an OsmC Domain

PloS one, 2016-11, Vol.11 (11), p.e0166128-e0166128

2016

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Role of cis-trans proline isomerization in the function of pathogenic enterobacterial Periplasmic Binding Proteins

PloS one, 2017-11, Vol.12 (11), p.e0188935-e0188935

2017

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Conformational sampling of CpxA: Connecting HAMP motions to the histidine kinase function

PloS one, 2018-11, Vol.13 (11), p.e0207899-e0207899

2018

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Molecular dynamics of CYP2D6 polymorphisms in the absence and presence of a mechanism-based inactivator reveals changes in local flexibility and dominant substrate access channels

PloS one, 2014-10, Vol.9 (10), p.e108607-e108607

2014

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Access Path to the Ligand Binding Pocket May Play a Role in Xenobiotics Selection by AhR

PloS one, 2016-01, Vol.11 (1), p.e0146066

2016

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Co-conserved MAPK features couple D-domain docking groove to distal allosteric sites via the C-terminal flanking tail

PloS one, 2015-03, Vol.10 (3), p.e0119636-e0119636

2015

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Structural and biochemical characterization of the Cop9 signalosome CSN5/CSN6 heterodimer

PloS one, 2014-08, Vol.9 (8), p.e105688-e105688

2014

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Excessive aggregation of membrane proteins in the Martini model

Hypothetical Outcome Plots Outperform Error Bars and Violin Plots for Inferences about Reliability of Variable Ordering

Reversing allosteric communication: From detecting allosteric sites to inducing and tuning targeted allosteric response

Cooperativity in Binding Processes: New Insights from Phenomenological Modeling

Binding pocket dynamics along the recovery stroke of human β-cardiac myosin

Integrative modeling of diverse protein-peptide systems using CABS-dock

STREAK: A supervised cell surface receptor abundance estimation strategy for single cell RNA-sequencing data using feature selection and thresholded gene set scoring

Funneling modulatory peptide design with generative models: Discovery and characterization of disruptors of calcineurin protein-protein interactions

Biosorption of Cr(VI) by Ceratocystis paradoxa MSR2 using isotherm modelling, kinetic study and optimization of batch parameters using response surface methodology

Multienzyme deep learning models improve peptide de novo sequencing by mass spectrometry proteomics

Enzymatic oxidation of cholesterol: properties and functional effects of cholestenone in cell membranes

Identification of functional candidates amongst hypothetical proteins of Treponema pallidum ssp. pallidum

Computationally identified novel agonists for GPRC6A

Are there physicochemical differences between allosteric and competitive ligands?

Identification of small molecules uncoupling the Notch::Jagged interaction through an integrated high-throughput screening

Systematic, network-based characterization of therapeutic target inhibitors

A computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites

Sparsification of long range force networks for molecular dynamics simulations

Characterisation of a New Family of Carboxyl Esterases with an OsmC Domain

Role of cis-trans proline isomerization in the function of pathogenic enterobacterial Periplasmic Binding Proteins

Conformational sampling of CpxA: Connecting HAMP motions to the histidine kinase function

Molecular dynamics of CYP2D6 polymorphisms in the absence and presence of a mechanism-based inactivator reveals changes in local flexibility and dominant substrate access channels

Access Path to the Ligand Binding Pocket May Play a Role in Xenobiotics Selection by AhR

Co-conserved MAPK features couple D-domain docking groove to distal allosteric sites via the C-terminal flanking tail

Structural and biochemical characterization of the Cop9 signalosome CSN5/CSN6 heterodimer

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