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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 2 less ...

JuSER: Hits 181 - 200 of 243

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181

Journal Article

Novel xanthone-polyamine conjugates as catalytic inhibitors of human topoisomerase IIα

Minniti, Elirosa
2017

Bioorganic & medicinal chemistry letters, 27 (2017) 20, S. 4687 - 4693

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182

Journal Article

Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations

Casasnovas, Rodrigo
2017

Journal of the American Chemical Society, 139 (2017) 13, S. 4780 - 4788

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183

Journal Article

Structural heterogeneity of the $μ$-opioid receptor’s conformational ensemble in the apo state

Sena, Diniz M.
2017

Scientific reports, 7 (2017) S. 45761

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184

Journal Article

DNA like-charge attraction and overcharging by divalent counterions in the presence of divalent co-ions

Nguyen, Viet Duc
2017

Journal of biological physics, 13 (2017) 2, S. 185-195

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185

Journal Article

Designing the Sniper: Improving Targeted Human Cytolytic Fusion Proteins for Anti-Cancer Therapy via Molecular Simulation

Bochicchio, Anna
2017

Biomedicines, 5 (2017) 1, S. 9

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186

Journal Article

Proton Dynamics in Protein Mass Spectrometry

Li, Jinyu
2017

The @journal of physical chemistry letters, 8 (2017) 6, S. 1105 - 1112

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Select result number 187

187

Journal Article

Copper(II) and the pathological H50Q α-synuclein mutant: Environment meets genetics

Villar-Piqué, Anna
2017

Communicative & integrative biology, 10 (2017) 1, S. e1270484 -

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188

Journal Article

Sulfoximines as ATR inhibitors: Analogs of VE-821

Hendriks, Christine M. M.
2017

Bioorganic & medicinal chemistry letters, 27 (2017) 12, S. 2659 - 2662

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189

Journal Article

Hypomorphic mutations in POLR3A are a frequent cause of sporadic and recessive spastic ataxia.

Minnerop, Martina
2017

Brain, 140 (2017) 6, S. 1561 - 1578

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190

Journal Article

Nanoparticle-Based Receptors Mimic Protein-Ligand Recognition

Riccardi, Laura
2017

Chem, 3 (2017) 1, S. 92 - 109

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191

Journal Article

Pharmacophore Identification and Scaffold Exploration to Discover Novel, Potent, and Chemically Stable Inhibitors of Acid Ceramidase in Melanoma Cells

Ortega, Jose Antonio
2017

Journal of medicinal chemistry, 60 (2017) 13, S. 5800 - 5815

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192

Journal Article

Structural prediction of the interaction of the tumor suppressor p27$^{KIP1}$ with cyclin A/CDK2 identifies a novel catalytically relevant determinant

Li, Jinyu
2017

BMC bioinformatics, 18 (2017) 1, S. 15

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193

Journal Article

Unifying view of mechanical and functional hotspots across class A GPCRs

Ponzoni, Luca
2017

PLoS Computational Biology, 13 (2017) 2, S. e1005381 -

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194

Journal Article

Conformational effects in protein electrospray-ionization mass spectrometry

Li, Jinyu
2016

Mass spectrometry reviews, 35 (2016) 1, S. 111 - 122

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195

Journal Article

The Molecular Basis for Dual Fatty Acid Amide Hydrolase (FAAH)/Cyclooxygenase (COX) Inhibition

Palermo, Giulia
2016

ChemMedChem, 11 (2016) 12, S. 1252 - 1258

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Select result number 196

196

Contribution to a book

Chapter 9. First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics

Dreyer, Jens
2016

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Select result number 197

197

Journal Article

Conformational ensemble of human α-synuclein physiological form predicted by molecular simulations

Rossetti, Giulia
2016

Physical chemistry, chemical physics, 18 (2016) 8, S. 5702 - 5706

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Select result number 198

198

Journal Article

Computer Modeling of Halogen Bonds and Other σ-Hole Interactions

Kolář, Michal H.
2016

Chemical reviews, 116 (2016) 9, S. 5155 - 5187

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199

Journal Article

Role of Molecular Dynamics and Related Methods in Drug Discovery

De Vivo, Marco
2016

Journal of medicinal chemistry, 59 (2016) 9, S. 4035 - 4061

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200

Journal Article

Cooperative motion of a key positively charged residue and metal ions for DNA replication catalyzed by human DNA Polymerase-η

Genna, Vito
2016

Nucleic acids symposium series, 44 (2016) 6, S. 2827 - 2836

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Publications database 243 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 2 see all ... less ...

Carloni, Paolo 131 Rossetti, Giulia 74 Giorgetti, Alejandro 36 Alfonso-Prieto, Mercedes 33 Ippoliti, Emiliano 23 Bondar, Ana-Nicoleta 19 more ... De Vivo, Marco 19 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 76 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 7 2014 5 see all ... less ...

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