Erik Marklund

The effects of external electric fields on proteins

Cifra, Michal; Pandey, Saurabh Kumar; Zakar, Tomás; Poplová, Michaela et al.

Ingår i Chemical Society Reviews, s. 7568-7616, 2026

• DOI för The effects of external electric fields on proteins
• Ladda ner fulltext (pdf) av The effects of external electric fields on proteins

Native mass spectrometry meets X-rays for the elucidation of protein structures

Kierspel, Thomas; De Santis, Emiliano; Schamoni-Kast, Kira; Blanchet, Clement et al.

Ingår i Biochemical Society Transactions, s. 513-521, 2026

• DOI för Native mass spectrometry meets X-rays for the elucidation of protein structures
• Ladda ner fulltext (pdf) av Native mass spectrometry meets X-rays for the elucidation of protein structures

Structural stability of chromophore-grafted Ubiquitin mutants in vacuum

De Santis, Emiliano; Mandl, Thomas; Kung, Jocky C. K.; Huynh, Khon et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, 2025

• DOI för Structural stability of chromophore-grafted Ubiquitin mutants in vacuum
• Ladda ner fulltext (pdf) av Structural stability of chromophore-grafted Ubiquitin mutants in vacuum

Dipole orientation of hydrated gas phase proteins

Agelii, Harald; Jakobsson, Ellen L. S.; De Santis, Emiliano; Elfrink, Gideon et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, 2025

• DOI för Dipole orientation of hydrated gas phase proteins
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Engineering cardiolipin binding to an artificial membrane protein reveals determinants for lipid-mediated stabilization

Abramsson, Mia L.; Corey, Robin A.; Skerle, Jan L.; Persson, Louise et al.

Ingår i eLIFE, 2025

• DOI för Engineering cardiolipin binding to an artificial membrane protein reveals determinants for lipid-mediated stabilization

Structural stability of chromophore-grafted Ubiquitin mutants in vacuum

De Santis, Emiliano; Mandl, Thomas; Kung, Jocky C. K.; Huynh, Khon et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, 2025

• DOI för Structural stability of chromophore-grafted Ubiquitin mutants in vacuum
• Ladda ner fulltext (pdf) av Structural stability of chromophore-grafted Ubiquitin mutants in vacuum

Dipole orientation of hydrated gas phase proteins

Agelii, Harald; Jakobsson, Ellen L. S.; De Santis, Emiliano; Elfrink, Gideon et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, 2025

• DOI för Dipole orientation of hydrated gas phase proteins
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Engineering cardiolipin binding to an artificial membrane protein reveals determinants for lipid-mediated stabilization

Abramsson, Mia L.; Corey, Robin A.; Skerle, Jan L.; Persson, Louise et al.

Ingår i eLIFE, 2025

• DOI för Engineering cardiolipin binding to an artificial membrane protein reveals determinants for lipid-mediated stabilization

Native Mass Spectrometry Captures the Conformational Plasticity of Proteins with Low-Complexity Domains

Osterholz, Hannah; Stevens, Alexander; Abramsson, Mia L.; Lama, Dilraj et al.

Ingår i JACS Au, s. 281-290, 2025

• DOI för Native Mass Spectrometry Captures the Conformational Plasticity of Proteins with Low-Complexity Domains
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High-Performance Molecular Dynamics Simulations for Native Mass Spectrometry of Large Protein Complexes with the Fast Multipole Method

Persson, Louise; Sahin, Cagla; Landreh, Michael; Marklund, Erik

Ingår i Analytical Chemistry, s. 15023-15030, 2024

• DOI för High-Performance Molecular Dynamics Simulations for Native Mass Spectrometry of Large Protein Complexes with the Fast Multipole Method
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Collision induced unfolding and molecular dynamics simulations of norovirus capsid dimers reveal strain-specific stability profiles

Brodmerkel, Maxim N.; Thiede, Lars; De Santis, Emiliano; Uetrecht, Charlotte et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 13094-13105, 2024

• DOI för Collision induced unfolding and molecular dynamics simulations of norovirus capsid dimers reveal strain-specific stability profiles

Emergence of fractal geometries in the evolution of a metabolic enzyme

Sendker, Franziska L.; Lo, Yat Kei; Heimerl, Thomas; Bohn, Stefan et al.

Ingår i Nature, s. 894-900, 2024

• DOI för Emergence of fractal geometries in the evolution of a metabolic enzyme
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Enhanced EMC-Advantages of partially known orientations in x-ray single particle imaging

Wollter, August; De Santis, Emiliano; Ekeberg, Tomas; Marklund, Erik G. et al.

Ingår i Journal of Chemical Physics, 2024

• DOI för Enhanced EMC-Advantages of partially known orientations in x-ray single particle imaging
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Charging of DNA Complexes in Positive-Mode Native Electrospray Ionization Mass Spectrometry

Abramsson, Mia L.; Persson, Louise J.; Sobott, Frank; Marklund, Erik et al.

Ingår i Journal of the American Society for Mass Spectrometry, s. 3157-3162, 2024

• DOI för Charging of DNA Complexes in Positive-Mode Native Electrospray Ionization Mass Spectrometry
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Engineered Aldolases Catalyzing Stereoselective Aldol Reactions Between Aryl-Substituted Ketones and Aldehydes

Cornelius Chukwu, Eugenia; Bartl, Michael; Persson, Louise; Xiong, Ruisheng et al.

Ingår i Catalysis Science & Technology, s. 4978-4987, 2023

• DOI för Engineered Aldolases Catalyzing Stereoselective Aldol Reactions Between Aryl-Substituted Ketones and Aldehydes
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Mass Spectrometry of RNA-Binding Proteins during Liquid-Liquid Phase Separation Reveals Distinct Assembly Mechanisms and Droplet Architectures

Sahin, Cagla; Motso, Aikaterini; Gu, Xinyu; Feyrer, Hannes et al.

Ingår i Journal of the American Chemical Society, s. 10659-10668, 2023

• DOI för Mass Spectrometry of RNA-Binding Proteins during Liquid-Liquid Phase Separation Reveals Distinct Assembly Mechanisms and Droplet Architectures
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Rehydration Post-orientation: Investigating Field-Induced Structural Changes via Computational Rehydration

Brodmerkel, Maxim N.; De Santis, Emiliano; Caleman, Carl; Marklund, Erik

Ingår i The Protein Journal, s. 205-218, 2023

• DOI för Rehydration Post-orientation: Investigating Field-Induced Structural Changes via Computational Rehydration
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Liquid-Liquid Phase Separation Primes Spider Silk Proteins for Fiber Formation via a Conditional Sticker Domain

Leppert, Axel; Chen, Gefei; Lama, Dilraj; Sahin, Cagla et al.

Ingår i Nano Letters, s. 5836-5841, 2023

• DOI för Liquid-Liquid Phase Separation Primes Spider Silk Proteins for Fiber Formation via a Conditional Sticker Domain
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Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC

Kierspel, Thomas; Kadek, Alan; Barran, Perdita; Bellina, Bruno et al.

Ingår i Analytical and Bioanalytical Chemistry, s. 4209-4220, 2023

• DOI för Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC
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Structural Basis for Dityrosine-Mediated Inhibition of α-Synuclein Fibrillization

Sahin, Cagla; Østerlund, Eva Christina; Österlund, Nicklas; Costeira-Paulo, Joana et al.

Ingår i Journal of the American Chemical Society, s. 11949-11954, 2022

• DOI för Structural Basis for Dityrosine-Mediated Inhibition of α-Synuclein Fibrillization
• Ladda ner fulltext (pdf) av Structural Basis for Dityrosine-Mediated Inhibition of α-Synuclein Fibrillization

Electrospray ionization of native membrane proteins proceeds via a charge equilibration step

Yen, Hsin-Yung; Abramsson, Mia L.; Agasid, Mark T.; Lama, Dilraj et al.

Ingår i RSC Advances, s. 9671-9680, 2022

• DOI för Electrospray ionization of native membrane proteins proceeds via a charge equilibration step
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Mass Spectrometry and Machine Learning Reveal Determinants of Client Recognition by Antiamyloid Chaperones

Osterlund, Nicklas; Vosselman, Thibault; Leppert, Axel; Graslund, Astrid et al.

Ingår i Molecular & Cellular Proteomics, 2022

• DOI för Mass Spectrometry and Machine Learning Reveal Determinants of Client Recognition by Antiamyloid Chaperones
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Complementing machine learning‐based structure predictions with native mass spectrometry

Allison, Timothy M.; Degiacomi, Matteo T.; Marklund, Erik; Jovine, Luca et al.

Ingår i Protein Science, 2022

• DOI för Complementing machine learning‐based structure predictions with native mass spectrometry
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Stability and conformational memory of electrosprayed and rehydrated bacteriophage MS2 virus coat proteins

Brodmerkel, Maxim N.; De Santis, Emiliano; Uetrecht, Charlotte; Caleman, Carl et al.

Ingår i Current Research in Structural Biology, s. 338-348, 2022

• DOI för Stability and conformational memory of electrosprayed and rehydrated bacteriophage MS2 virus coat proteins
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Protein orientation in time-dependent electric fields: orientation before destruction

Sinelnikova, Anna; Mandl, Thomas; Agelii, Harald; Grånäs, Oscar et al.

Ingår i Biophysical Journal, s. 3709-3717, 2021

• DOI för Protein orientation in time-dependent electric fields: orientation before destruction
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Reproducibility in the unfolding process of protein induced by an external electric field

Sinelnikova, Anna; Mandl, Thomas; Östlin, Christofer; Grånäs, Oscar et al.

Ingår i Chemical Science, s. 2030-2038, 2021

• DOI för Reproducibility in the unfolding process of protein induced by an external electric field
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Ion mobility-mass spectrometry shows stepwise protein unfolding under alkaline conditions

Sahin, Cagla; Österlund, Nicklas; Leppert, Axel; Johansson, Jan et al.

Ingår i Chemical Communications, s. 1450-1453, 2021

• DOI för Ion mobility-mass spectrometry shows stepwise protein unfolding under alkaline conditions
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Glycan-Induced Protein Dynamics in Human Norovirus P Dimers Depend on Virus Strain and Deamidation Status

Duelfer, Jasmin; Yan, Hao; Brodmerkel, Maxim N.; Creutznacher, Robert et al.

Ingår i Molecules, 2021

• DOI för Glycan-Induced Protein Dynamics in Human Norovirus P Dimers Depend on Virus Strain and Deamidation Status
• Ladda ner fulltext (pdf) av Glycan-Induced Protein Dynamics in Human Norovirus P Dimers Depend on Virus Strain and Deamidation Status

Charge Engineering Reveals the Roles of Ionizable Side Chains in Electrospray Ionization Mass Spectrometry

Abramsson, Mia L.; Sahin, Cagla; Hopper, Jonathan T. S.; Branca, Rui M. M. et al.

Ingår i JACS Au, s. 2385-2393, 2021

• DOI för Charge Engineering Reveals the Roles of Ionizable Side Chains in Electrospray Ionization Mass Spectrometry

MkVsites: A tool for creating GROMACS virtual sites parameters to increase performance in all-atom molecular dynamics simulations.

Larsson, Per; Kneiszl, Rosita C.; Marklund, Erik

Ingår i Journal of Computational Chemistry, s. 1564-1569, 2020

• DOI för MkVsites: A tool for creating GROMACS virtual sites parameters to increase performance in all-atom molecular dynamics simulations.

Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers

Mandl, Thomas; Östlin, Christofer; Dawod, Ibrahim E.; Brodmerkel, Maxim N. et al.

Ingår i The Journal of Physical Chemistry Letters, s. 6077-6083, 2020

• DOI för Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers
• Ladda ner fulltext (pdf) av Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers

Predicting the Shapes of Protein Complexes through Collision Cross Section Measurements and Database Searches

Landreh, Michael; Sahin, Cagla; Gault, Joseph; Sadeghi, Samira et al.

Ingår i Analytical Chemistry, s. 12297-12303, 2020

• DOI för Predicting the Shapes of Protein Complexes through Collision Cross Section Measurements and Database Searches

A hydrophobic ratchet entrenches molecular complexes

Hochberg, Georg K. A.; Liu, Yang; Marklund, Erik; Metzger, Brian P. H. et al.

Ingår i Nature, s. 503-508, 2020

• DOI för A hydrophobic ratchet entrenches molecular complexes

Computational Strategies and Challenges for Using Native Ion Mobility Mass Spectrometry in Biophysics and Structural Biology

Allison, Timothy M.; Barran, Perdita; Cianférani, Sarah; Degiacomi, Matteo T. et al.

Ingår i Analytical Chemistry, s. 10872-10880, 2020

• DOI för Computational Strategies and Challenges for Using Native Ion Mobility Mass Spectrometry in Biophysics and Structural Biology

Software Requirements for the Analysis and Interpretation of Native Ion Mobility Mass Spectrometry Data

Allison, Timothy M.; Barran, Perdita; Benesch, Justin L. P.; Cianférani, Sarah et al.

Ingår i Analytical Chemistry, s. 10881-10890, 2020

• DOI för Software Requirements for the Analysis and Interpretation of Native Ion Mobility Mass Spectrometry Data

Gas-Phase Collisions with Trimethylamine-N-Oxide Enable Activation-Controlled Protein Ion Charge Reduction

Kaldmäe, Margit; Österlund, Nicklas; Lianoudaki, Danai; Sahin, Cagla et al.

Ingår i Journal of the American Society for Mass Spectrometry, s. 1385-1388, 2019

• DOI för Gas-Phase Collisions with Trimethylamine-N-Oxide Enable Activation-Controlled Protein Ion Charge Reduction
• Ladda ner fulltext (pdf) av Gas-Phase Collisions with Trimethylamine-N-Oxide Enable Activation-Controlled Protein Ion Charge Reduction

A strategy for the identification of protein architectures directly from ion mobility mass spectrometry data reveals stabilizing subunit interactions in light harvesting complexes

Kaldmae, Margit; Sahin, Cagla; Saluri, Mihkel; Marklund, Erik et al.

Ingår i Protein Science, s. 1024-1030, 2019

• DOI för A strategy for the identification of protein architectures directly from ion mobility mass spectrometry data reveals stabilizing subunit interactions in light harvesting complexes
• Ladda ner fulltext (pdf) av A strategy for the identification of protein architectures directly from ion mobility mass spectrometry data reveals stabilizing subunit interactions in light harvesting complexes

Quantitative mass imaging of single biological macromolecules

Young, Gavin; Hundt, Nikolas; Cole, Daniel; Fineberg, Adam et al.

Ingår i Science, s. 423-427, 2018

• DOI för Quantitative mass imaging of single biological macromolecules

Lipids Shape the Electron Acceptor-Binding Site of the Peripheral Membrane Protein Dihydroorotate Dehydrogenase

Costeira-Paulo, Joana; Gault, Joseph; Popova, Gergana; Ladds, Marcus J G W et al.

Ingår i Cell Chemical Biology, s. 309-317, 2018

• DOI för Lipids Shape the Electron Acceptor-Binding Site of the Peripheral Membrane Protein Dihydroorotate Dehydrogenase
• Ladda ner fulltext (pdf) av Lipids Shape the Electron Acceptor-Binding Site of the Peripheral Membrane Protein Dihydroorotate Dehydrogenase

Mass Spectrometry Reveals the Direct Action of a Chemical Chaperone

Gault, Joseph; Lianoudaki, Danai; Kaldmäe, Margit; Kronqvist, Nina et al.

Ingår i The Journal of Physical Chemistry Letters, s. 4082-4086, 2018

• DOI för Mass Spectrometry Reveals the Direct Action of a Chemical Chaperone
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Structural principles that enable oligomeric small heat-shock protein paralogs to evolve distinct functions.

Hochberg, Georg K A; Shepherd, Dale A; Marklund, Erik G.; Santhanagoplan, Indu et al.

Ingår i Science, s. 930-935, 2018

• DOI för Structural principles that enable oligomeric small heat-shock protein paralogs to evolve distinct functions.

Structural and functional aspects of the interaction partners of the small heat-shock protein in Synechocystis

Marklund, Erik G.; Zhang, Yichen; Basha, Eman; Benesch, Justin L P et al.

Ingår i Cell stress & chaperones (Print), s. 723-732, 2018

• DOI för Structural and functional aspects of the interaction partners of the small heat-shock protein in Synechocystis
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Bringing Molecular Dynamics and Ion-Mobility Spectrometry Closer Together: Shape Correlations, Structure-Based Predictors, and Dissociation

Kulesza, Alexander; Marklund, Erik; MacAleese, Luke; Chirot, Fabien et al.

Ingår i Journal of Physical Chemistry B, s. 8317-8329, 2018

• DOI för Bringing Molecular Dynamics and Ion-Mobility Spectrometry Closer Together: Shape Correlations, Structure-Based Predictors, and Dissociation

Integrating mass spectrometry with MD simulations reveals the role of lipids in Na+/H+ antiporters

Landreh, Michael; Marklund, Erik G; Uzdavinys, Povilas; Degiacomi, Matteo T. et al.

Ingår i Nature Communications, 2017

• DOI för Integrating mass spectrometry with MD simulations reveals the role of lipids in Na+/H+ antiporters
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Mass spectrometry captures structural intermediates in protein fiber self-assembly

Landreh, Michael; Andersson, Marlene; Marklund, Erik G.; Jia, Qiupin et al.

Ingår i Chemical Communications, s. 3319-3322, 2017

• DOI för Mass spectrometry captures structural intermediates in protein fiber self-assembly

Controlling Protein Orientation in Vacuum Using Electric Fields

Marklund, Erik; Ekeberg, Tomas; Moog, Mathieu; Benesch, Justin L. P. et al.

Ingår i The Journal of Physical Chemistry Letters, s. 4540-4544, 2017

• DOI för Controlling Protein Orientation in Vacuum Using Electric Fields
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Effects of Detergent Micelles on Lipid Binding to Proteins in Electrospray Ionization Mass Spectrometry

Landreh, Michael; Costeira-Paulo, Joana; Gault, Joseph; Marklund, Erik et al.

Ingår i Analytical Chemistry, s. 7425-7430, 2017

• DOI för Effects of Detergent Micelles on Lipid Binding to Proteins in Electrospray Ionization Mass Spectrometry

Collision cross sections for structural proteomics.

Marklund, Erik G; Degiacomi, Matteo T; Robinson, Carol V; Baldwin, Andrew J et al.

Ingår i Structure, 2015

• DOI för Collision cross sections for structural proteomics.

Molecular self-occlusion as a means for accelerating collision cross-section calculations

Marklund, Erik G.

Ingår i International Journal of Mass Spectrometry, s. 54-55, 2015

• DOI för Molecular self-occlusion as a means for accelerating collision cross-section calculations

A hydrodynamic comparison of solution and gas phase proteins and their complexes.

Hewitt, Dominic; Marklund, Erik; Scott, David J; Robinson, Carol V et al.

Ingår i Journal of Physical Chemistry B, 2014

• DOI för A hydrodynamic comparison of solution and gas phase proteins and their complexes.

High-throughput gene expression analysis at the level of single proteins using a microfluidic turbidostat and automated cell tracking

Ullman, Gustaf; Walldén, Mats; Marklund, Erik G.; Mahmutovic, Anel et al.

Ingår i Philosophical Transactions of the Royal Society of London. Biological Sciences, 2013

• DOI för High-throughput gene expression analysis at the level of single proteins using a microfluidic turbidostat and automated cell tracking

Transcription-factor binding and sliding on DNA studied using micro- and macroscopic models

Marklund, Erik G.; Mahmutovic, Anel; Berg, Otto G.; Hammar, Petter et al.

Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 19796-19801, 2013

• DOI för Transcription-factor binding and sliding on DNA studied using micro- and macroscopic models

The lac repressor displays facilitated diffusion in living cells

Hammar, Petter; Leroy, Prune; Mahmutovic, Anel; Marklund, Erik G et al.

Ingår i Science, s. 1595-1598, 2012

• DOI för The lac repressor displays facilitated diffusion in living cells

Proteins, Lipids, and Water in the Gas Phase

van der Spoel, David; Marklund, Erik G.; Larsson, Daniel S. D.; Caleman, Carl

Ingår i Macromolecular Bioscience, s. 50-59, 2011

• DOI för Proteins, Lipids, and Water in the Gas Phase

Structural stability of electrosprayed proteins: temperature and hydration effects

Marklund, Erik G.; Larsson, Daniel S. D.; van der Spoel, David; Patriksson, Alexandra et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 8069-8078, 2009

• DOI för Structural stability of electrosprayed proteins: temperature and hydration effects

Radiation damage in biological material: electronic properties and electron impact ionization in urea

Caleman, Carl; Ortiz, Carlos; Marklund, Erik; Bultmark, Fredrik et al.

Ingår i Europhysics letters, s. 18005, 2009

• DOI för Radiation damage in biological material: electronic properties and electron impact ionization in urea
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Single particle X-ray diffractive imaging

Bogan, Michael J; Benner, W Henry; Boutet, Sébastien; Rohner, Urs et al.

Ingår i Nano letters (Print), s. 310-6, 2008

• DOI för Single particle X-ray diffractive imaging

Formation of secondary electron cascades in single-crystalline plasma-deposited diamond upon exposure to femtosecond x-ray pulses

Gabrysch, Markus; Marklund, Erik; Hajdu, Janos; Twitchen, D. J. et al.

Ingår i Journal of Applied Physics, 2008

• DOI för Formation of secondary electron cascades in single-crystalline plasma-deposited diamond upon exposure to femtosecond x-ray pulses
• Ladda ner fulltext (pdf) av Formation of secondary electron cascades in single-crystalline plasma-deposited diamond upon exposure to femtosecond x-ray pulses

Proteins structures under electrospray conditions

Patriksson, Alexandra; Marklund, Erik; van der Spoel, David

Ingår i Biochemistry, s. 933-945, 2007

• DOI för Proteins structures under electrospray conditions

The effects of external electric fields on proteins

Cifra, Michal; Pandey, Saurabh Kumar; Zakar, Tomás; Poplová, Michaela et al.

Ingår i Chemical Society Reviews, s. 7568-7616, 2026

• DOI för The effects of external electric fields on proteins
• Ladda ner fulltext (pdf) av The effects of external electric fields on proteins

Native mass spectrometry meets X-rays for the elucidation of protein structures

Kierspel, Thomas; De Santis, Emiliano; Schamoni-Kast, Kira; Blanchet, Clement et al.

Ingår i Biochemical Society Transactions, s. 513-521, 2026

• DOI för Native mass spectrometry meets X-rays for the elucidation of protein structures
• Ladda ner fulltext (pdf) av Native mass spectrometry meets X-rays for the elucidation of protein structures

Weighing-up protein dynamics: the combination of native mass spectrometry and molecular dynamics simulations

Marklund, Erik; Benesch, Justin L. P.

Ingår i Current opinion in structural biology, s. 50-58, 2019

• DOI för Weighing-up protein dynamics: the combination of native mass spectrometry and molecular dynamics simulations
• Ladda ner fulltext (pdf) av Weighing-up protein dynamics: the combination of native mass spectrometry and molecular dynamics simulations

Fundamentals of ion mobility spectrometry

Gabelica, Valérie; Marklund, Erik

Ingår i Current opinion in chemical biology, s. 51-59, 2018

• DOI för Fundamentals of ion mobility spectrometry

Gas-Phase Protein Structure Under the Computational Microscope: Hydration, Titration, and Temperature

Marklund, Erik

2011

• Ladda ner fulltext (pdf) av Gas-Phase Protein Structure Under the Computational Microscope: Hydration, Titration, and Temperature

CCS for Modelling 3D Structures

Marklund, Erik G.; Degiacomi, Matteo T.; Politis, Argyris; Landreh, Michael

Ingår i Ion Mobility-Mass Spectrometry, s. 183-205, Royal Society of Chemistry, 2021

• DOI för CCS for Modelling 3D Structures

Nanocrystal imaging using intense and ultrashort X-ray pulses

Caleman, Carl; Huldt, Gösta; Ortiz, Carlos; Maia, Filipe R. N. C. et al.

• Ladda ner fulltext (pdf) av Nanocrystal imaging using intense and ultrashort X-ray pulses

Effcient Dynamic Proton Transfer in Classical Molecular Dynamics: Instantaneous Charge Exchange

Marklund, Erik; Groenhof, Gerrit; Yoluk, Özge; Siu, Shirly et al.

Charge engineering reveals the roles of ionizable side chains in electrospray ionization mass spectrometry

Abramsson, Mia L; Sahin, Cagla; Hopper, Jonathan T S; Branca, Rui M M et al.

Collision induced unfolding coupled with gas-phase hydrogen/deuterium exchange give evidence for highly zwitterionic proteins in the gas phase

Costeira-Paulo, Joana; Chandler, Shane A; Allison, Timothy M; Mize, Todd H et al.

Structural basis for dityrosine-mediated inhibition of alpha-synuclein fibrillation

Sahin, Cagla; Østerlund, Eva C; Costeira-Paulo, Joana; Österlund, Nicklas et al.

Orientation before destruction. A multiscale molecular dynamics study

Sinelnikova, Anna; Mandl, Thomas; Agelii, Harald; Grånäs, Oscar et al.

Molecular dynamics simulations reveal barrel opening during the unfolding of the outer membrane protein FhaC

Brodmerkel, Maxim; De Santis, Emiliano; Konijnenberg, Albert; Sobott, Frank et al.

Moving Past One-Size-Fits-All: Making the Right Choices in Molecular Dynamics Simulations for Native Mass Spectrometry

Persson, Louise; Landreh, Michael; Marklund, Erik

FMM-AutoOpt: A Python Tool for Automated GROMACS FMM Parameter Optimization

Persson, Louise; Marklund, Erik

Activation of Protein Complexes in the Gas Phase: Insights from Molecular Dynamics Simulations and Ion Mobility Experiments

Persson, Louise; Naseeb, Noor; De Schepper, Stijn; Sen, Navoneel et al.