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A Switchable Gold Catalyst by Encapsulation in a Self-Assembled Cage

Chemistry : a European journal, 2016-10, Vol.22 (42), p.14836-14839

2016

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Gold Catalysis in (Supra)Molecular Cages to Control Reactivity and Selectivity

ChemCatChem, 2019-01, Vol.11 (1), p.287-297

2019

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

PloS one, 2019-09, Vol.14 (9), p.e0215793-e0215793

2019

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Properties of Noise in Positron Emission Tomography Images Reconstructed with Filtered-Backprojection and Row-Action Maximum Likelihood Algorithm

Journal of digital imaging, 2013-06, Vol.26 (3), p.447-456

2013

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

PloS one, 2016-04, Vol.11 (4), p.e0153057-e0153057

2016

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

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (27), p.14047-14058

2014

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Molecular dynamics of protein kinase-inhibitor complexes: a valid structural information

Current pharmaceutical design, 2012, Vol.18 (20), p.2946

2012

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Halogen bonding in drug-like molecules: a computational and systematic study of the substituent effect

RSC advances, 2016-01, Vol.6 (66), p.61837-61847

2016

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Experimental and Theoretical Approaches in the Study of Phenanthroline‐Tetrahydroquinolines for Alzheimer's Disease

ChemistryOpen (Weinheim), 2019-05, Vol.8 (5), p.627-636

2019

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Multiscale Simulations of Clavulanate Inhibition Identify the Reactive Complex in Class A β‑Lactamases and Predict the Efficiency of Inhibition

Biochemistry (Easton), 2018-07, Vol.57 (26), p.3560-3563

2018

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L-Functions and Automorphic Forms: LAF, Heidelberg, February 22-26 2016

1st ed. 2017 edition., 2018

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A study on the magnetic resonance imaging (MRI)-based radiation treatment planning of intracranial lesions

Physics in medicine & biology, 2008-07, Vol.53 (13), p.3579-3593

2008

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Design, facile synthesis, and evaluation of novel spiro- and pyrazolo[1,5-c]quinazolines as cholinesterase inhibitors: Molecular docking and MM/GBSA studies

Computational biology and chemistry, 2018-06, Vol.74, p.218-229

2018

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Restoration strategies for river floodplains along large lowland rivers in Europe

Freshwater biology, 2002-04, Vol.47 (4), p.889-907

2002

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Ocean Literacy: Understanding the Ocean

1st Edition 2021, 2021

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Medical care and organisation at the 2012 Roskilde Music Festival: a prospective observational study

Acta anaesthesiologica Scandinavica, 2014-10, Vol.58 (9), p.1086-1092

2014

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

Molecules (Basel, Switzerland), 2012-10, Vol.17 (10), p.12072-12085

2012

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Combined molecular modelling and 3D‐QSAR study for understanding the inhibition of NQO1 by heterocyclic quinone derivatives

Chemical biology & drug design, 2018-01, Vol.91 (1), p.29-38

2018

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

Journal of molecular graphics & modelling, 2012-02, Vol.32, p.39-48

2012

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Why Don’t Employers Hire and Retain Workers with Disabilities?

Journal of occupational rehabilitation, 2011-12, Vol.21 (4), p.526-536

2011

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

European journal of medicinal chemistry, 2012-12, Vol.58, p.272-280

2012

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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

Journal of chemical information and modeling, 2010-06, Vol.50 (6), p.1101-1112

2010

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Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations

Journal of molecular graphics & modelling, 2013-02, Vol.39, p.71-78

2013

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Impact of a physician-staffed helicopter on a regional trauma system: a prospective, controlled, observational study

Acta anaesthesiologica Scandinavica, 2013-05, Vol.57 (5), p.660-668

2013

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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 Diastereomer Compounds

Journal of chemical information and modeling, 2011-11, Vol.51 (11), p.2920-2931

2011

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A Switchable Gold Catalyst by Encapsulation in a Self-Assembled Cage

Gold Catalysis in (Supra)Molecular Cages to Control Reactivity and Selectivity

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

Properties of Noise in Positron Emission Tomography Images Reconstructed with Filtered-Backprojection and Row-Action Maximum Likelihood Algorithm

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

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

Molecular dynamics of protein kinase-inhibitor complexes: a valid structural information

Halogen bonding in drug-like molecules: a computational and systematic study of the substituent effect

Experimental and Theoretical Approaches in the Study of Phenanthroline‐Tetrahydroquinolines for Alzheimer's Disease

Multiscale Simulations of Clavulanate Inhibition Identify the Reactive Complex in Class A β‑Lactamases and Predict the Efficiency of Inhibition

L-Functions and Automorphic Forms: LAF, Heidelberg, February 22-26 2016

A study on the magnetic resonance imaging (MRI)-based radiation treatment planning of intracranial lesions

Design, facile synthesis, and evaluation of novel spiro- and pyrazolo[1,5-c]quinazolines as cholinesterase inhibitors: Molecular docking and MM/GBSA studies

Restoration strategies for river floodplains along large lowland rivers in Europe

Ocean Literacy: Understanding the Ocean

Medical care and organisation at the 2012 Roskilde Music Festival: a prospective observational study

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

Combined molecular modelling and 3D‐QSAR study for understanding the inhibition of NQO1 by heterocyclic quinone derivatives

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

Why Don’t Employers Hire and Retain Workers with Disabilities?

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

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

Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations

Impact of a physician-staffed helicopter on a regional trauma system: a prospective, controlled, observational study

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 Diastereomer Compounds

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