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Journal Article 217 Contribution to a book 7 Preprint 7 Poster 5 Conference Presentation 4 Contribution to a conference proceedings 3 Talk (non-conference) 3 more ... less ...

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101

Journal Article

A Mechanistic Model of NMDA and AMPA Receptor-Mediated Synaptic Transmission in Individual Hippocampal CA3-CA1 Synapses: A Computational Multiscale Approach

Micheli, Pietro
2021

International journal of molecular sciences, 22 (2021) 4, S. 1536 -

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102

Journal Article

How super-localization affects vibrational energy exchange process in proteins

Maggi, Luca
2021

Physica / A, 562 (2021) S. 125325 -

Published on 2020-10-01. Available in OpenAccess from 2022-10-01.

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103

Journal Article

Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen

Kuzikov, Maria
2021

ACS pharmacology & translational science, 4 (2021) 3, S. 1096 - 1110

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104

Journal Article

Bitter Taste and Olfactory Receptors: Beyond Chemical Sensing in the Tongue and the Nose

Alfonso-Prieto, Mercedes
2021

The journal of membrane biology, 254 (2021) 4, S. 343-352

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Select result number 105

105

Journal Article

Nintedanib targets KIT D816V neoplastic cells derived from induced pluripotent stem cells of systemic mastocytosis

Toledo, Marcelo A. S.
2021

Blood, 137 (2021) 15, S. 2070 - 2084

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106

Journal Article

Subunit-specific photocontrol of glycine receptors by azobenzene-nitrazepam photoswitcher

Maleeva, Galyna
2021

eNeuro, 8 (2021) 1, S. ENEURO.0294-20.2020

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Select result number 107

107

Journal Article

Photopharmacology of Ion Channels through the Light of the Computational Microscope

Nin-Hill, Alba
2021

International journal of molecular sciences, 22 (2021) 21, S. 12072 -

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108

Journal Article

Subdiffusive-Brownian crossover in membrane proteins: a Generalized Langevin Equation-based approach

Di Cairano, Loris
2021

Biophysical journal, 120 (2021) 21, S. 4722-4737

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109

Journal Article

Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L

Costanzi, Elisa
2021

International journal of molecular sciences, 22 (2021) 21, S. 11779 -

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110

Journal Article

A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IG...

Guaitoli, Valentina
2020

Journal of molecular modeling, 26 (2020) 8, S. 222

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111

Journal Article

CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations

Marchetto, Alessandro
2020

Molecules, 25 (2020) 24, S. 5934 -

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112

Journal Article

All-Atom Simulations Disclose How Cytochrome Reductase Reshapes the Substrate Access/Egress Routes of Its Partner CYP450s

Ritacco, Ida
2020

The journal of physical chemistry letters, 11 (2020) 4, S. 1189 - 1193

Published on 2020-01-27. Available in OpenAccess from 2021-01-27. Restricted

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113

Journal Article

MiMiC: Multiscale Modeling in Computational Chemistry

Bolnykh, Viacheslav
2020

Frontiers in molecular biosciences, 7 (2020) S. 45

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114

Journal Article

Aralar Sequesters GABA into Hyperactive Mitochondria, Causing Social Behavior Deficits

Kanellopoulos, Alexandros K.
2020

Cell, 180 (2020) 6, S. 1178 - 1197.e20

Published on 2020-03-19. Available in OpenAccess from 2021-03-19.

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115

Journal Article

Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study

Si Chaib, Zeineb
2020

Molecules, 25 (2020) 18, S. 4299 -

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116

Journal Article

Modeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960

Maggi, L.
2020

Scientific reports, 10 (2020) 1, S. 3037

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117

Journal Article

Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-based Hybrid Molecular Mechanics/Coarse-Grained Approach

Schneider, Jakob
2020

Journal of chemical information and modeling, 60 (2020) 10, S. 5103–5116

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118

Journal Article

Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly

Palomino, Oscar
2020

International journal of molecular sciences, 21 (2020) 14, S. 5061 -

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Select result number 119

119

Journal Article

Chiral Analogues of PFI-1 as BET Inhibitors and Their Functional Role in Myeloid Malignancies

Altenburg, Bianca
2020

ACS medicinal chemistry letters, 11 (2020) 10, S. 1928–1934

Published on 2020-04-02. Available in OpenAccess from 2021-04-02. Restricted Restricted

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120

Nintedanib Targets KIT D816V Neoplastic Cells Derived from Induced Pluripotent Stem cells of Systemic Mastocytosis

Toledo, Marcelo A. S.
2020

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Publications database 244 Open Access 172

Journal Article 217 Contribution to a book 7 Preprint 7 Poster 5 Conference Presentation 4 Contribution to a conference proceedings 3 more ... Talk (non-conference) 3 see all ... less ...

Carloni, Paolo 131 Rossetti, Giulia 75 Giorgetti, Alejandro 36 Alfonso-Prieto, Mercedes 33 Ippoliti, Emiliano 23 Calandrini, Vania 19 more ... De Vivo, Marco 19 Bondar, Ana-Nicoleta 18 Capelli, Riccardo 14 Rothlisberger, Ursula 11 Bolnykh, Viacheslav 9 Musiani, Francesco 8 Nechushtai, Rachel 8 Parrinello, Michele 8 Tan, Zihan 8 Li, Jinyu 7 Naegele, Gerhard 7 Olsen, Jógvan Magnus Haugaard 7 Zuo, Ke 7 Albani, Simone 6 Arnesano, Fabio 6 Dhont, Jan K.G. 6 Di Cairano, Loris 6 Fahlke, Christoph 6 Lüscher, Bernhard 6 Marjault, Henri-Baptiste 6 Meloni, Simone 6 Ribeiro, Rui 6 Riccardi, Laura 6 Bochicchio, Anna 5 see all ... less ...

Molecular Information Processing in Cellular Systems 74 Theory, modelling and simulation 70 Computational Science and Mathematical Methods 49 Addenda 26 Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups 20 FOR 2518: Funktionale Dynamik von Ionenkanälen und Transportern - DynIon - 18 more ... (Dys-)function and Plasticity 16 Brain Dysfunction and Plasticity 15 Connectivity and Activity 12 ohne Topic 12 Information Processing in Neuronal Networks 9 Protonentransfer und Substraterkennung in SLC17-Transportern 8 Molecular and Cellular Information Processing 5 Multilevel Brain Organization and Variability 5 Decoding Brain Organization and Dysfunction 4 Neuroimaging 4 Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) 3 Supercomputing and Modelling for the Human Brain 3 GRK 2416: MultiSenses-MultiScales: Neue Ansätze zur Aufklärung neuronaler multisensorischer Integration 2 HPC-aided design of drugs with improved kinetics of binding 2 Post-Transcriptional regulation mechanism of Human Aromatase investigated by molecular simulations 2 Towards the design of allosteric ligands binding to the human muscarinic receptor M2 2 Conceptual and Methodological Research 1 Condensed Matter and Molecular Building Blocks 1 Cross-Domain Algorithms, Tools, Methods Labs (ATMLs) and Research Groups 1 Doktorand ohne besondere Förderung 1 Establishing pipelines for machine learning and molecular simulation-based prediction of lncRNA-DNA-protein interactions 1 Exploring the conformational properties of alpha-synuclein variants: an enhanced sampling study 1 Human Brain Project Specific Grant Agreement 2 1 Human Brain Project Specific Grant Agreement 3 1 see all ... less ...

Computational Biomedicine; INM-9 Computational Biomedicine; IAS-5 241 Jülich Supercomputing Center; JSC 73 GRS; GRS 17 JARA - HPC; JARA-HPC 13 Jara-Institut Quantum Information; INM-11 11 more ... Biomakromolekulare Systeme und Prozesse; IBI-4 7 Molekular- und Zellphysiologie; IBI-1 5 Theoretische Physik der Lebenden Materie; IBI-5 5 Molekulare Organisation des Gehirns; INM-2 4 Nuklearchemie; INM-5 4 Strukturelle und funktionelle Organisation des Gehirns; INM-1 4 Theorie der Weichen Materie und Biophysik; IAS-2 4 Physik der Medizinischen Bildgebung; INM-4 3 Jülich-Aachen Research Alliance - Translational Brain Medicine; JARA-BRAIN 2 German Research School for Simulation Sciences; GRS; GRS Aachen 1 JARA-BRAIN; JARA-BRAIN 1 JARA-SOFT; JARA-SOFT 1 John von Neumann - Institut für Computing; NIC 1 see all ... less ...

2022 39 2021 31 2017 29 2020 23 2023 23 2019 20 more ... 2015 18 2016 17 2018 13 2014 5 2024 5 see all ... less ...

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