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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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Journal Article

Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail

Paulikat, Mirko
2023

Journal of chemical information and modeling, 63 (2023) 22, S. 7124 - 7132

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Preprint

Scalability of 3D-DFT by block tensor-matrix multiplication on the JUWELS Cluster

Malapally, Nitin
2023

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MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations

Raghavan, Bharath
2023

Journal of chemical information and modeling, 63 (2023) 5, S. 1406 - 1412

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Molecular determinants of acrylamide neurotoxicity through covalent docking

Mueller, Nicolas Pierre Friedrich
2023

Frontiers in pharmacology, 14 (2023) S. 1125871

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Graphs of protein-water hydrogen bond networks to dissect structural movies of ion-transfer microbial rhodopsins

Bertalan, Éva
2023

Frontiers in Chemistry, 10 (2023) S. 1075648

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Journal Article

Protons at bio-interfaces

Bondar, Ana-Nicoleta
2023

Biochimica et biophysica acta / Biomembranes, 1865 (2023) 4, S. 184139 -

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Machine Learning-Based Modeling of Olfactory Receptors in Their Inactive State: Human OR51E2 as a Case Study

Alfonso-Prieto, Mercedes
2023

Journal of chemical information and modeling, 63 (2023) 10, S. 2911 - 2917

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Fluoride permeation mechanism of the Fluc channel in liposomes revealed by solid-state NMR

Zhang, Jin
2023

Science advances, 9 (2023) 34, S. eadg9709

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Journal Article

Low Molecular Weight Inhibitors Targeting the RNA-Binding Protein HuR

Joseph, Benjamin Philipp
2023

International journal of molecular sciences, 24 (2023) 17, S. 13127 -

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Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET

Zuo, Ke
2023

Journal of chemical information and modeling, 63 (2023) 2, S. 643 - 654

Get full text Published on 2023-01-09. Available in OpenAccess from 2024-01-09. Restricted

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Journal Article

EphrinA5 regulates cell motility by modulating Snhg15/DNA triplex-dependent targeting of DNMT1 to the Ncam1 promoter

Yildiz, Can Bora
2023

Epigenetics & chromatin, 16 (2023) 1, S. 42

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AI-based identification of therapeutic agents targeting GPCRs: introducing ligand type classifiers and systems biology

Goßen, Jonas
2023

Chemical science, 14 (2023) 32, S. 8651-8661

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Preprint

Impact of Phosphorylation on alpha-Synuclein Structural Determinants

Dorn, Anton
2023

bioRxiv beta (2023)

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SPEADI: Accelerated Analysis of IDP-Ion Interactions from MD-Trajectories

de Bruyn, Emile
2023

Biology, 12 (2023) 4, S. 581 -

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Structural Space of the Duffy Antigen/Receptor for Chemokines’ Intrinsically Disordered Ectodomain 1 Explored by Temperature Replica-Exchange Molecular Dynamics Simulations

Kranjc Pietrucci, Agata
2023

International journal of molecular sciences, 24 (2023) 17, S. 13280 -

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Free energies at QM accuracy from force fields via multimap targeted estimation

Rizzi, Andrea
2023

Proceedings of the National Academy of Sciences of the United States of America, 120 (2023) 40, S. e2304308120

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A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar

Bonati, Luigi
2023

The journal of chemical physics, 159 (2023) 1, S. 014801

Published on 2023-07-06. Available in OpenAccess from 2024-07-06. Restricted

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Journal Article

Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain

van Keulen, Siri C.
2023

Wiley interdisciplinary reviews / Computational Molecular Science, 13 (2023) 1, S. e1623

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Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design

Zuo, Ke
2023

Physical chemistry, chemical physics, 25 (2023) 20, S. 13819 - 13824

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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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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 ohne Topic 38 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 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 Neuroscientific Data Analytics and AI 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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