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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 ...

JuSER: Hits 181 - 200 of 310

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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

Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme

Tarenzi, Thomas
2017

Journal of chemical theory and computation, 13 (2017) 11, S. 5647–5657

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Select result number 183

183

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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184

Journal Article

Molecular Dynamics Simulations of the [2Fe-2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release

Pesce, Luca
2017

The @journal of physical chemistry / B, 121 (2017) 47, S. 10648–10656

Restricted Published on 2017-10-31. Available in OpenAccess from 2018-10-31. Restricted

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Select result number 185

185

Journal Article

Nanoparticle-Based Receptors Mimic Protein-Ligand Recognition

Riccardi, Laura
2017

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

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Select result number 186

186

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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Select result number 187

187

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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Select result number 188

188

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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189

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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190

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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191

Journal Article

Meshing molecular surfaces based on analytical implicit representation

Quan, Chaoyu
2017

Journal of molecular graphics and modelling, 71 (2017) S. 200 - 210

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Select result number 192

192

Journal Article

Origin of proton affinity to membrane/water interfaces

Weichselbaum, Ewald
2017

Scientific reports, 7 (2017) 1, S. 4553

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193

Journal Article

Multi-scale simulations of membrane proteins: The case of bitter taste receptors

Suku, Eda
2017

Journal of science, 2 (2017) 1, S. 15 - 21

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194

Journal Article

Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations

Aviat, Félix
2017

Journal of chemical theory and computation, 13 (2017) 1, S. 180 - 190

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Select result number 195

195

Journal Article

Lid domain plasticity and lipid flexibility modulate enzyme specificity in human monoacylglycerol lipase

Riccardi, Laura
2017

Biochimica et biophysica acta / Molecular and cell biology of lipids, 1862 (2017) 5, S. 441 - 451

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Select result number 196

196

Journal Article

A covalent PIN1 inhibitor selectively targets cancer cells by a dual mechanism of action

Campaner, Elena
2017

Nature Communications, 8 (2017) S. 15772 -

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197

Journal Article

Agonist Binding to Chemosensory Receptors: A Systematic Bioinformatics Analysis

Fierro, Fabrizio
2017

Frontiers in molecular biosciences, 4 (2017) S. 63

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Select result number 198

198

Contribution to a book

Structural Modeling of Human Prion Protein's Point Mutations

Rossetti, Giulia
2017

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Select result number 199

199

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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200

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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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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