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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

Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective

Ahmad, Katya
2022

Frontiers in molecular biosciences, 9 (2022) S. 899805

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Journal Article

Structural Foundations of Potassium Selectivity in Channelrhodopsins

Govorunova, Elena G.
2022

mBio mBio, 13 13 (2022 2022) 6 6, S. e03039-22

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Journal Article

Preproteins couple the intrinsic dynamics of SecA to its ATPase cycle to translocate via a catch and release mechanism

Krishnamurthy, Srinath
2022

Cell reports, 38 (2022) 6, S. 110346 -

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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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Journal Article

Algorithm to catalogue topologies of dynamic lipid hydrogen-bond networks

Karathanou, Konstantina
2022

Biochimica et biophysica acta / Biomembranes, 1864 (2022) 4, S. 183859 -

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Journal Article

Graphs of Hydrogen-Bond Networks to Dissect Protein Conformational Dynamics

Bondar, Ana-Nicoleta
2022

The journal of physical chemistry / B, 126 (2022) 22, S. 3973 - 3984

Get full text Published on 2022-05-31. Available in OpenAccess from 2023-05-31.

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Journal Article

Conserved hydrogen-bond motifs of membrane transporters and receptors

Lazaratos, Michalis
2022

Biochimica et biophysica acta / Biomembranes, 1864 (2022) 6, S. 183896 -

Published on 2022-02-23. Available in OpenAccess from 2023-02-23.

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Journal Article

Mechanisms of long-distance allosteric couplings in proton-binding membrane transporters

Bondar, Ana-Nicoleta
2022

Advances in protein chemistry and structural biology, 128 (2022) S. 199-238

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Journal Article

Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution

Hoang Gia, Linh
2022

Frontiers in cell and developmental biology, 10 (2022) S. 886568

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Innovative Non-PrP-Targeted Drug Strategy Designed to Enhance Prion Clearance

Colini Baldeschi, Arianna
2022

Journal of medicinal chemistry, 65 (2022) 13, S. 8998 - 9010

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Poster

An efficient multiparticle collision dynamics (MPC) approach to immiscible binary fluids: Hydrodynamics and application to membrane protein diffusion

Tan, Zihan
2022

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Poster

An efficient multiparticle collision dynamics approach (MPC) to immiscible binary fluids: Hydrodynamics and application to membrane protein diffusion

Tan, Zihan
2022

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Journal Article

Unveiling the G4-PAMAM capacity to bind and protect Ang-(1-7) bioactive peptide by molecular dynamics simulations

Chi, L. América
2022

Journal of computer aided molecular design, 36 (2022) 9, S. 653 - 675

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Journal Article

A comparative study of receptor interactions between SARS-CoV and SARS-CoV-2 from molecular modeling

Lai, Hien T. T.
2022

Journal of molecular modeling, 28 (2022) 10, S. 305

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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

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

On the derivation of a Nonlinear Generalized Langevin Equation

Di Cairano, Loris
2022

Journal of physics communications, 6 (2022) 1, S. 015002 -

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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

An anti-diabetic drug targets NEET (CISD) proteins through destabilization of their [2Fe-2S] clusters

Marjault, Henri-Baptiste
2022

Communications biology, 5 (2022) 1, S. 437

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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 ...

Molecular Information Processing in Cellular Systems 75 Theory, modelling and simulation 74 Computational Science and Mathematical Methods 61 ohne Topic 59 Addenda 31 Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups 19 more ... FOR 2518: Funktionale Dynamik von Ionenkanälen und Transportern - DynIon - 19 (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 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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