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Journal Article 13 Contribution to a book 1

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Journal Article

Kinetic and structural details of urease inactivation by thiuram disulphides

Mazzei, Luca
2024

Journal of inorganic biochemistry, 250 (2024) S. 112398 -

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Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

Raghavan, Bharath
2023

Journal of chemical information and modeling, 63 (2023) 12, S. 3647 - 3658

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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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Substrate-Assisted Mechanism for the Degradation of N -Glycans by a Gut Bacterial Mannoside Phosphorylase

Alfonso-Prieto, Mercedes
2023

ACS catalysis, 13 (2023) S. 4283 - 4289

Published on 2023-03-14. Available in OpenAccess from 2024-03-14.

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Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study

Paulikat, Mirko
2022

The journal of physical chemistry letters, 13 (2022) S. 12004 - 12010

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Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials

Parrinello, Michele
2021

The journal of physical chemistry letters, 12 (2021) 39, S. 9449–9454

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MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Olsen, Jógvan Magnus Haugaard
2019

Journal of chemical theory and computation, 15 (2019) 6, S. 3810 - 3823

Restricted Restricted Published on 2019-04-18. Available in OpenAccess from 2020-04-18. Published on 2019-04-18. Available in OpenAccess from 2020-04-18.

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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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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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Carnosine and Homocarnosine Degradation Mechanisms by the Human Carnosinase Enzyme CN1: Insights from Multiscale Simulations

Pavlin, Matic
2016

Biochemistry, 55 (2016) 19, S. 2772 - 2784

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Publications database 14 Open Access 7

Journal Article 13 Contribution to a book 1

Carloni, Paolo 13 Ippoliti, Emiliano 6 Rothlisberger, Ursula 4 De Vivo, Marco 3 Orozco, Modesto 3 Rossetti, Giulia 3 more ... Dreyer, Jens 2 Mandelli, Davide 2 Paulikat, Mirko 2 Rizzi, Andrea 2 Ahmad, Katya 1 Alfonso-Prieto, Mercedes 1 André, Isabelle 1 Aranda, Juan 1 Arcella, Annalisa 1 Arnesano, Fabio 1 Bircher, Martin P. 1 Bolnykh, Viacheslav 1 Bonati, Laura 1 Brancato, Giuseppe 1 Bucher, Denis 1 Calandrini, Vania 1 Callea, Lara 1 Cianci, Michele 1 Ciurli, Stefano 1 Colizzi, Francesco 1 Cuxart, Irene 1 Devodier, Marta 1 Diaz, Nuria Cirauqui 1 Frezza, Elisa 1 see all ... less ...

Molecular Information Processing in Cellular Systems 6 Theory, modelling and simulation 5 Computational Science and Mathematical Methods 3 (Dys-)function and Plasticity 2 ohne Topic 2 FOR 2518: Funktionale Dynamik von Ionenkanälen und Transportern - DynIon - 1

Computational Biomedicine; IAS-5 Computational Biomedicine; INM-9 12 GRS; GRS 4 Jülich Supercomputing Center; JSC 3

2023 3 2015 2 2016 2 2017 1 2019 1 2021 1 more ... 2022 1 see all ... less ...

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