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Computational Biomedicine; IAS-5

Dreyer, Jens

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Computational Biomedicine; IAS-5

Dreyer, Jens

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Journal Article 7 Contribution to a book 1 Contribution to a conference proceedings 1

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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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Journal Article

Structure and Dynamics of Oligonucleotides in the Gas Phase

Arcella, Annalisa
2015

Angewandte Chemie / International edition, 54 (2015) 2, S. 467–471

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Hydration of chloride anions in the NanC Porin from Escherichia coli: A comparative study by QM/MM and MD simulations

Calandrini, V.
2014

The @journal of chemical physics, 141 (2014) 22, S. 22D521 -

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4

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Trapping acrylamide by a Michael addition: A computational study of the reaction between acrylamide and niacin

Papamokos, George
2014

International journal of quantum chemistry, 114 (2014) 9, S. 553 - 559

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5

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Developing predictive rules for coordination geometry from visible circular dichroism of Copper(II) and Nickel(II) ions in histidine and amide main-chain complexes

Stanyon, Helen F.
2014

The @FEBS journal, 281 (2014) 17, S. 3945 - 3954

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Role of the Membrane Dipole Potential for Proton Transport in Gramicidin A Embedded in a DMPC Bilayer

Dreyer, Jens
2013

Journal of chemical theory and computation, 9 (2013) 8, S. 3826 - 3831

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Structural prediction of a rhodamine-based biosensor and comparison with biophysical data

Gonçalves, Marcos Brown
2013

Physical chemistry, chemical physics, 15 (2013) 6, S. 2177 - 2183

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Ion Permeation in the NanC Porin from Escherichia coli: Free Energy Calculations along Pathways Identified by Coarse-Grain Simulations

Dreyer, Jens
2013

The @journal of physical chemistry / B, 117 (2013) 43, S. 13534 - 13542

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9

Contribution to a conference proceedings

Hybrid Car-Parrinello Molecular Dynamics / Molecular Mechanics Simulations: A Powerful Tool for the Investigation of Biological Systems

Ippoliti, Emiliano
2012

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Publications database 9 Open Access 1

Journal Article 7 Contribution to a book 1 Contribution to a conference proceedings 1

Carloni, Paolo 9 Dreyer, Jens Ippoliti, Emiliano 7 Papamokos, George 2 Rothlisberger, Ursula 2 Arcella, Annalisa 1 more ... Barrera-Patiño, Claudia 1 Brancato, Giuseppe 1 Calandrini, Vania 1 Chen, Yan 1 Cong, Xiaojing 1 Corrie, John E. T. 1 De Vivo, Marco 1 Eisenberg, Bob 1 Finnerty, Justin 1 Gabelica, Valérie 1 Genna, Vito 1 Gonçalves, Marcos Brown 1 Ivani, Ivan 1 Lupieri, Paola 1 Navarini, Luciano 1 Orozco, Modesto 1 Portella, Guillem 1 Rossetti, Giulia 1 Shahidullah, Nabeela 1 Stanyon, Helen F. 1 Strodel, Paul 1 Viles, John H. 1 Webb, Martin R. 1 Zhang, Chao 1 see all ... less ...

ohne Topic 6 Theory, modelling and simulation 2 Computational Science and Mathematical Methods 1

Computational Biomedicine; IAS-5 GRS; GRS 8 Computational Biomedicine; INM-9 4 German Research School for Simulation Sciences; GRS; GRS Aachen 1 Jülich Supercomputing Center; JSC 1

2015 3 2014 1 2016 1

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