• Raehtz, Kevin D.; Barrenäs, Fredrik; Xu, Cuiling; Busman-Sahay, Kathleen et al.

    African green monkeys avoid SIV disease progression by preventing intestinal dysfunction and maintaining mucosal barrier integrity

    Ingår i PLoS Pathogens, 2020.

    Open access
  • Rheinbay, Esther; Nielsen, Morten Muhlig; Abascal, Federico; Wala, Jeremiah A. et al.

    Analyses of non-coding somatic drivers in 2,658 cancer whole genomes

    Ingår i Nature, s. 102-111, 2020.

    Open access
  • Manzetti, Sergio; Trounev, Alexander

    Analytical Solutions for a Supersymmetric Wave‐Equation for Quasiparticles in a Quantum System

    Ingår i Advanced Theory and Simulations, 2020.

  • Carlevaro-Fita, Joana; Lanzos, Andres; Feuerbach, Lars; Hong, Chen et al.

    Cancer LncRNA Census reveals evidence for deep functional conservation of long noncoding RNAs in tumorigenesis


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  • Ballante, Flavio; Rudling, Axel; Zeifman, Alexey; Luttens, Andreas et al.

    Docking Finds GPCR Ligands in Dark Chemical Matter

    Ingår i Journal of Medicinal Chemistry, s. 613-620, 2020.

  • Manzetti, Sergio; Trounev, Alexander

    Electromagnetic Vorticity in a Square-Well Crystal System Described by a Supersymmetric Wave-Equation


  • Fleetwood, Oliver; Matricon, Pierre; Carlsson, Jens; Delemotte, Lucie

    Energy Landscapes Reveal Agonist Control of G Protein-Coupled Receptor Activation via Microswitches

    Ingår i Biochemistry, s. 880-891, 2020.

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  • Gorini, Giacomo; Fourati, Slim; Vaccari, Monica; Rahman, Mohammad Arif et al.

    Engagement of monocytes, NK cells, and CD4(+) Th1 cells by ALVAC-SIV vaccination results in a decreased risk of SIVmac251 vaginal acquisition

    Ingår i PLoS Pathogens, 2020.

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    Increased iron absorption in patients with chronic heart failure and iron deficiency

    Ingår i Journal of Cardiac Failure, s. 440-443, 2020.

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  • Barlow, Nicholas; Reddy Vanga, Sudarsana; Sävmarker, Jonas; Sandström, Anja et al.

    Macrocyclic Peptidomimetics as Inhibitors of Insulin-Regulated Aminopeptidase (IRAP)

    Ingår i RSC Medicinal chemistry, s. 234-244, 2020.

  • Bortot, Leandro Oliveira; Bashardanesh, Zahedeh; Van der Spoel, David

    Making Soup: Preparing and Validating Models of the Bacterial Cytoplasm for Molecular Simulation

    Ingår i Journal of Chemical Information and Modeling, s. 322-331, 2020.

  • Campbell, Peter J.; Diamanti, Klev; Komorowski, Jan; Umer, Husen Muhammad et al.

    Pan-cancer analysis of whole genomes

    Ingår i Nature, s. 82-93, 2020.

    Open access
  • Engen, Karin; Reddy Vanga, Sudarsana; Lundbäck, Thomas; Agalo, Faith et al.

    Synthesis, Evaluation and Proposed Binding Pose of Substituted Spiro-Oxindole Dihydroquinazolinones as IRAP Inhibitors

    Ingår i ChemistryOpen, s. 325-337, 2020.

    Open access
  • Henschel, Henning; Andersson, Alfred T.; Jespers, Willem; Ghahremanpour, Mohammad Mehdi et al.

    Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields

    Ingår i Journal of Chemical Theory and Computation, s. 3307-3315, 2020.

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  • Wright, Shane C.; Kozielewicz, Pawel; Kowalski-Jahn, Maria; Petersen, Julian et al.

    A conserved molecular switch in Class F receptors regulates receptor activation and pathway selection

    Ingår i Nature Communications, 2019.

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    A Series of Analogues to the AT2R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode

    Ingår i ChemistryOpen, s. 114-125, 2019.

    Open access
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    Acute Cocaine Enhances Dopamine D2R Recognition and Signaling and Counteracts D2R Internalization in Sigma1R-D2R Heteroreceptor Complexes

    Ingår i Molecular Neurobiology, s. 7045-7055, 2019.

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  • Cavalli, Marco; Baltzer, Nicholas; Umer, Husen Muhammad; Grau, Jan et al.

    Allele specific chromatin signals, 3D interactions, and motif predictions for immune and B cell related diseases

    Ingår i Scientific Reports, 2019.

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  • Moghadam, Behrooz Torabi; Etemadikhah, Mitra; Rajkowska, Grazyna; Stocluneier, Craig et al.

    Analyzing DNA methylation patterns in subjects diagnosed with schizophrenia using machine learning methods

    Ingår i Journal of Psychiatric Research, s. 41-47, 2019.

  • Rajan, Meenu Rohini; Sotak, Matus; Barrenäs, Fredrik; Shen, Tong et al.

    Comparative analysis of obesity-related cardiometabolic and renal biomarkers in human plasma and serum

    Ingår i Scientific Reports, 2019.

    Open access
  • Walz, Marie-Madeleine; Van der Spoel, David

    Direct Link between Structure, Dynamics, and Thermodynamics in Molten Salts

    Ingår i The Journal of Physical Chemistry C, s. 25596-25602, 2019.

  • Lind, Christoffer; Esguerra, Mauricio; Jespers, Willem; Satpati, Priyadarshi et al.

    Free energy calculations of RNA interactions

    Ingår i Methods, s. 85-95, 2019.

  • Jandova, Zuzana; Jespers, Willem; Sotelo, Eddy; Gutiérrez-de-Terán, Hugo et al.

    Free-Energy Calculations for Bioisosteric Modifications of A(3) Adenosine Receptor Antagonists

    Ingår i International Journal of Molecular Sciences, 2019.

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    Functional characterization in vitro of twelve naturally occurring variants of the human pancreatic polypeptide receptor NPY4R

    Ingår i Neuropeptides, 2019.

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    Inhibition of translation termination by small molecules targeting ribosomal release factors

    Ingår i Scientific Reports, 2019.

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    Intra- and inter-individual metabolic profiling highlights carnitine and lysophosphatidylcholine pathways as key molecular defects in type 2 diabetes

    Ingår i Scientific Reports, 2019.

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    Macrophage-associated wound healing contributes to African green monkey SIV pathogenesis control

    Ingår i Nature Communications, 2019.

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  • Walz, Marie-Madeleine; Van der Spoel, David

    Molten alkali halides - temperature dependence of structure, dynamics and thermodynamics

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 18516-18524, 2019.

  • Karlsson, Leif; Michelatto, Debora de Paula; Gori Lusa, Ana Leticia; Mgnani Silva, Camila D'Almeida et al.

    Novel non-classic CYP21A2 variants, including combined alleles, identified in patients with congenital adrenal hyperplasia

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    On-demand virtual research environments using microservices

    Ingår i PeerJ Computer Science, 2019.

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  • Roos, Katarina; Wu, Chuanjie; Damm, Wolfgang; Reboul, Mark et al.

    OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

    Ingår i Journal of Chemical Theory and Computation, s. 1863-1874, 2019.

  • Van der Spoel, David; Manzetti, Sergio; Haiyang, Zhang; Klamt, Andreas

    Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods

    Ingår i ACS Omega, s. 13772 13772-13781 13781, 2019.

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  • Kumar, Amit; Åqvist, Johan; Satpati, Priyadarshi

    Principles of tRNA(Ala) Selection by Alanyl-tRNA Synthetase Based on the Critical G3.U70 Base Pair

    Ingår i ACS OMEGA, s. 15539 15539-15548 15548, 2019.

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  • Jespers, Willem; Esguerra, Mauricio; Åqvist, Johan; Gutiérrez-de-Terán, Hugo

    QligFEP: an automated workflow for small molecule free energy calculations in Q

    Ingår i Journal of Cheminformatics, 2019.

    Open access
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    QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q

    Ingår i Journal of Chemical Theory and Computation, s. 5461-5473, 2019.

  • Yin, Chunhua; Cui, Ziheng; Jiang, Yang; Van der Spoel, David et al.

    Role of Host-Guest Charge Transfer in Cyclodextrin Complexation: A Computational Study

    Ingår i The Journal of Physical Chemistry C, s. 17745-17756, 2019.

  • Bashardanesh, Zahedeh; Elf, Johan; Zhang, Haiyang; Van der Spoel, David

    Rotational and Translational Diffusion of Proteins as a Function of Concentration

    Ingår i ACS OMEGA, s. 20654-20664, 2019.

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  • Cavalli, Marco; Baltzer, Nicholas; Pan, Gang; Walls, Jose Ramon Barcenas et al.

    Studies of liver tissue identify functional gene regulatory elements associated to gene expression, type 2 diabetes, and other metabolic diseases

    Ingår i HUMAN GENOMICS, 2019.

    Open access
  • Manzetti, Sergio; Trounev, Alexander

    Supersymmetric Hamiltonian and Vortex Formation Model in a Quantum Nonlinear System in an Inhomogeneous Electromagnetic Field

    Ingår i Advanced Theory and Simulations, 2019.

  • Walz, Marie-Madeleine; Van der Spoel, David

    Systematically improved melting point prediction: a detailed physical simulation model is required

    Ingår i Chemical Communications, s. 12044-12047, 2019.

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  • Elofsson, Arne; Hess, Berk; Lindahl, Erik; Onufriev, Alexey et al.

    Ten simple rules on how to create open access and reproducible molecular simulations of biological systems

    Ingår i PloS Computational Biology, 2019.

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    The registry of software tools and data resources for the life sciences

    Ingår i Genome Biology, 2019.

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  • Socan, Jaka; Isaksen, Geir Villy; Brandsdal, Björn Olav; Åqvist, Johan

    Towards Rational Computational Engineering of Psychrophilic Enzymes

    Ingår i Scientific Reports, 2019.

    Open access
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    Transcriptomics of cardiac biopsies reveals differences in patients with or without diagnostic parameters for heart failure with preserved ejection fraction

    Ingår i Scientific Reports, 2019.

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    Trifluorinated Pyrimidine-Based A(2B) Antagonists: Optimization and Evidence of Stereospecific Recognition

    Ingår i Journal of Medicinal Chemistry, s. 9315-9330, 2019.

  • Manzetti, Sergio; Tian, Lu

    Addendum: Solvation Energies of Butylparaben, Benzo[a]pyrene diol epoxide, Perfluorooctanesulfonic acid, and DEHP in Complex with DNA Bases

    Ingår i Chemical Research in Toxicology, s. 639-640, 2018.

  • Ekholm, Victor; Vazdar, Mario; Mason, Philip E.; Bialik, Erik et al.

    Anomalous surface behavior of hydrated guanidinium ions due to ion pairing

    Ingår i Journal of Chemical Physics, 2018.

  • Behzadi, Hadi; Manzetti, Sergio; Darghai, Mayram; Roonasi, Payman et al.

    Application of calculated NMR parameters, aromaticity indices and wavefunction properties for evaluation of corrosion inhibition efficiency of pyrazine inhibitors

    Ingår i Journal of Molecular Structure, s. 34-40, 2018.

  • Manzetti, Sergio

    Applied quantum physics for novel quantum computation approaches: an update

    Ingår i Computational Mathematics and Modeling, s. 244-252, 2018.

  • Manzetti, Sergio

    Bonding of Butylparaben, Bis(2-ethylhexyl)-phthalate, and Perfluorooctanesulfonic Acid to DNA: Comparison with Benzo[a]pyrene Shows Low Probability for Strong Noncovalent DNA Intercalation.

    Ingår i Chemical Research in Toxicology, s. 22-36, 2018.