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Computational Biomedicine; IAS-5 AND Computational Biomedicine; INM-9

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Journal Article 216 Contribution to a book 7 Preprint 7 Poster 4 Conference Presentation 3 Contribution to a conference proceedings 3 Talk (non-conference) 3 more ... Abstract 1 less ...

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Talk (non-conference)

Quasi-two-dimensional protein dispersions:From monolayers with competing interactions to a protein-membrane-cytosol model of neuronal signal transduction

Tan, Zihan
2023

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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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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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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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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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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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Protons at bio-interfaces

Bondar, Ana-Nicoleta
2023

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

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Preprint

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

Alfonso-Prieto, Mercedes
2023

bioRxiv beta (2023)

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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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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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Modeling the Orthosteric Binding Site of the G Protein-Coupled Odorant Receptor OR5K1

Nicoli, Alessandro
2023

Journal of chemical information and modeling, 63 (2023) 7, S. 2014 - 2029

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Exploring the transport cycle of DgoT, a bacterial homolog of human vesicular glutamate transporters

Dmitrieva, Nataliia
2023

Biophysical journal, 122 (2023) 3, S. 231a -

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A Proteorhodopsin-Related Photosensor Expands the Repertoire of Structural Motifs Employed by Sensory Rhodopsins

Saliminasab, Maryam
2023

The journal of physical chemistry / B, 127 (2023) 37, S. 7872 - 7886

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Fentanyl and the Fluorinated Fentanyl Derivative NFEPP Elicit Distinct Hydrogen-Bond Dynamics of the Opioid Receptor

Lešnik, Samo
2023

Journal of chemical information and modeling, 63 (2023) 15, S. 4732 - 4748

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Graph-Based Analyses of Dynamic Water-Mediated Hydrogen-Bond Networks in Phosphatidylserine: Cholesterol Membranes

Jain, Honey
2023

Biomolecules, 13 (2023) 8, S. 1238 -

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Protons taken hostage: Dynamic H-bond networks of the pH-sensing GPR68

Kapur, Bhav
2023

Computational and structural biotechnology journal, 21 (2023) S. 4370 - 4384

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Structures of channelrhodopsin paralogs in peptidiscs explain their contrasting K+ and Na+ selectivities

Morizumi, Takefumi
2023

Nature Communications, 14 (2023) 1, S. 4365

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Modelling eNvironment for Isoforms (MoNvIso): A general platform to predict structural determinants of protein isoforms in genetic diseases

Oliva, Francesco
2023

Frontiers in Chemistry, 10 (2023) S. 1059593

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Journal Article

pyGOMoDo: GPCRs modeling and docking with python

Ribeiro, Rui P
2023

Bioinformatics, 39 (2023) 5, S. btad294

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Publications database 242 Open Access 171

Journal Article 216 Contribution to a book 7 Preprint 7 Poster 4 Conference Presentation 3 Contribution to a conference proceedings 3 more ... Talk (non-conference) 3 Abstract 1 see all ... less ...

Carloni, Paolo 131 Rossetti, Giulia 74 Giorgetti, Alejandro 36 Alfonso-Prieto, Mercedes 33 Ippoliti, Emiliano 23 De Vivo, Marco 19 more ... Bondar, Ana-Nicoleta 18 Calandrini, Vania 18 Capelli, Riccardo 15 Rothlisberger, Ursula 11 Bolnykh, Viacheslav 9 Musiani, Francesco 8 Nechushtai, Rachel 8 Parrinello, Michele 8 Li, Jinyu 7 Olsen, Jógvan Magnus Haugaard 7 Tan, Zihan 7 Zuo, Ke 7 Albani, Simone 6 Arnesano, Fabio 6 Di Cairano, Loris 6 Fahlke, Christoph 6 Lüscher, Bernhard 6 Marjault, Henri-Baptiste 6 Meloni, Simone 6 Naegele, Gerhard 6 Ribeiro, Rui 6 Riccardi, Laura 6 Bochicchio, Anna 5 Cong, Xiaojing 5 see all ... less ...

Molecular Information Processing in Cellular Systems 75 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 19 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 Protonentransfer und Substraterkennung in SLC17-Transportern 8 Information Processing in Neuronal Networks 7 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 Jülich Supercomputing Center; JSC 72 GRS; GRS 17 JARA - HPC; JARA-HPC 13 Jara-Institut Quantum Information; INM-11 10 more ... Biomakromolekulare Systeme und Prozesse; IBI-4 6 Molekular- und Zellphysiologie; IBI-1 5 Molekulare Organisation des Gehirns; INM-2 4 Strukturelle und funktionelle Organisation des Gehirns; INM-1 4 Theoretische Physik der Lebenden Materie; IBI-5 4 Nuklearchemie; INM-5 3 Theorie der Weichen Materie und Biophysik; IAS-2 3 Physik der Medizinischen Bildgebung; INM-4 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 Jülich-Aachen Research Alliance - Translational Brain Medicine; JARA-BRAIN 1 see all ... less ...

2022 36 2021 31 2017 29 2020 23 2023 23 2019 20 more ... 2015 18 2016 17 2018 13 2024 6 2014 5 see all ... less ...

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