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Journal Article 275 Contribution to a book 11 Preprint 8 Poster 6 Contribution to a conference proceedings 5 Conference Presentation 3 Talk (non-conference) 3 more ... Review 2 Book 1 less ...

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Journal Article

Interplay between local protein interactions and water bridging of a proton antenna carboxylate cluster

Bondar, Ana-Nicoleta
2022

Biochimica et biophysica acta / Biomembranes, 1864 (2022) 12, S. 184052

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Journal Article

α-Synuclein phosphorylation at serine 129 occurs after initial protein deposition and inhibits seeded fibril formation and toxicity

Ghanem, Simona S.
2022

Proceedings of the National Academy of Sciences of the United States of America, 119 (2022) 15, S. e2109617119

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Journal Article

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

Kirsch, Till
2022

Journal of chemical theory and computation, 18 (2022) 1, S. 13 - 24

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Journal Article

Structure-Based Screening Reveals a Ligand That Stabilizes the [2Fe-2S] Clusters of Human mitoNEET and Reduces Ovarian Cancer Cell Proliferation

Marjault, Henri-Baptiste
2022

The journal of physical chemistry / B, 126 (2022) 46, S. 9559 - 9565

Get full text Published on 2022-11-14. Available in OpenAccess from 2023-11-14.

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Journal Article

Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study

Paulikat, Mirko
2022

The journal of physical chemistry letters, 13 (2022) S. 12004 - 12010

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Journal Article

Aromaticity at position 39 in α‐synuclein: A modulator of amyloid fibril assembly and membrane‐bound conformations

Buratti, Fiamma A.
2022

Protein science, 31 (2022) 7, S. e4360

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Journal Article

Molecular Dynamics-Assisted Interpretation of Experimentally Determined Intrinsically Disordered Protein Conformational Components: The Case of Human α-Synuclein

Palomino-Hernandez, Oscar
2022

The journal of physical chemistry / B, 126 (2022) 20, S. 3632 - 3639

Published on 2022-05-11. Available in OpenAccess from 2023-05-11. Restricted

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Journal Article

Topological origin of the protein folding transition

Di Cairano, Loris
2022

Physical review / E, 106 (2022) 5, S. 054134

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Talk (non-conference)

An efficient multiparticle collision dynamics approach to membrane protein diffusion

Tan, Zihan
2022

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Talk (non-conference)

Non-Gaussian diffusion in quasi-two-dimensional SALR dispersions

Tan, Zihan
2022

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Contribution to a book
Contribution to a conference proceedings

Molecular Origin of the Unusual Proton/Fluoride Stoichiometry of CLC-Type Fluoride Transporters

Chiariello, Gabriella
2022

450 S. 189-198

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Poster

Quasi-two-dimensional clustering of proteins with competitive interactions: Phase diagram and structural properties

Tan, Zihan
2022

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Poster

Mesoscale hydrodynamic modeling of G-protein coupled receptors diffusion

Tan, Zihan
2022

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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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Journal Article

Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

Manelfi, Candida
2021

Molecules, 26 (2021) 4, S. 797 -

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Journal Article

Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials

Parrinello, Michele
2021

The journal of physical chemistry letters, 12 (2021) 39, S. 9449–9454

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Journal Article

Ligand Affinities within the Open-Boundary Molecular Mechanics/Coarse-Grained Framework (I): Alchemical Transformations within the Hamiltonian Adaptive Resolution Scheme

Korshunova, Ksenia
2021

The journal of physical chemistry / B, 125 (2021) 3, S. 789 - 797

Get full text Published on 2021-01-14. Available in OpenAccess from 2022-01-14.

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Journal Article

A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics

Gossen, Jonas
2021

ACS pharmacology & translational science, 4 (2021) 3, S. 1079–1095

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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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Journal Article

Spinocerebellar ataxia type 14: Refining clinico-genetic diagnosis in a rare adult-onset disorder

Schmitz-Hübsch, T.
2021

Annals of Clinical and Translational Neurology, 8 (2021) 4, S. 774-789

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Publications database 310 Open Access 186

Journal Article 275 Contribution to a book 11 Preprint 8 Poster 6 Contribution to a conference proceedings 5 Conference Presentation 3 more ... Talk (non-conference) 3 Review 2 Book 1 see all ... less ...

Carloni, Paolo 188 Rossetti, Giulia 91 Giorgetti, Alejandro 42 Ippoliti, Emiliano 34 Alfonso-Prieto, Mercedes 33 Calandrini, Vania 21 more ... De Vivo, Marco 19 Bondar, Ana-Nicoleta 18 Capelli, Riccardo 16 Musiani, Francesco 13 Rothlisberger, Ursula 13 Legname, Giuseppe 11 Parrinello, Michele 10 Bolnykh, Viacheslav 9 Cong, Xiaojing 9 Dreyer, Jens 9 Li, Jinyu 9 Tan, Zihan 9 Lüscher, Bernhard 8 Naegele, Gerhard 8 Nechushtai, Rachel 8 Arnesano, Fabio 7 Bolognesi, Maria Laura 7 Cavalli, Andrea 7 Dhont, Jan K.G. 7 Olsen, Jógvan Magnus Haugaard 7 Zuo, Ke 7 Albani, Simone 6 Bochicchio, Anna 6 Bongarzone, Salvatore 6 see all ... less ...

ohne Topic 90 Molecular Information Processing in Cellular Systems 75 Theory, modelling and simulation 74 Computational Science and Mathematical Methods 61 Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups 19 FOR 2518: Funktionale Dynamik von Ionenkanälen und Transportern - DynIon - 19 more ... (Dys-)function and Plasticity 16 Brain Dysfunction and Plasticity 15 Connectivity and Activity 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 Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) 3 Neuroimaging 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 Neuroscientific Data Analytics and AI 1 see all ... less ...

Computational Biomedicine; IAS-5 Computational Biomedicine; INM-9 241 Jülich Supercomputing Center; JSC 84 GRS; GRS 71 JARA - HPC; JARA-HPC 13 Jara-Institut Quantum Information; INM-11 10 more ... Biomakromolekulare Systeme und Prozesse; IBI-4 8 Theoretische Physik der Lebenden Materie; IBI-5 6 Molekular- und Zellphysiologie; IBI-1 5 Theorie der Weichen Materie und Biophysik; IAS-2 5 Molekulare Organisation des Gehirns; INM-2 4 Strukturelle und funktionelle Organisation des Gehirns; INM-1 4 Nuklearchemie; INM-5 3 Physik der Medizinischen Bildgebung; INM-4 3 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 Jülich-Aachen Research Alliance - Translational Brain Medicine; JARA-BRAIN 1 see all ... less ...

2022 38 2021 31 2017 29 2020 24 2023 24 2015 23 more ... 2019 22 2016 18 2018 16 2014 5 2024 5 2012 3 2013 1 see all ... less ...

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