Department of Cell and Molecular Biology

Department of Cell ... Computational Biology and ... Publications

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Publications

Can molecular dynamics be used to simulate biomolecular recognition?

Lüking, Malin; Van der Spoel, David; Elf, Johan; Tribello, Gareth A. A.

Part of Journal of Chemical Physics, 2023.

DOI for Can molecular dynamics be used to simulate biomolecular recognition?
Cerebrospinal fluid cytokines after autologous haematopoietic stem cell transplantation and intrathecal rituximab treatment for multiple sclerosis

Burman, Joachim; Zhukovskaja, Christina; Svenningsson, Anders; Freyhult, Eva et al.

Part of Brain Communications, 2023.

DOI for Cerebrospinal fluid cytokines after autologous haematopoietic stem cell transplantation and intrathecal rituximab treatment for multiple sclerosis Download full text (pdf) of Cerebrospinal fluid cytokines after autologous haematopoietic stem cell transplantation and intrathecal rituximab treatment for multiple sclerosis

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Computational design of the temperature optimum of an enzyme reaction

van der Ent, Florian; Skagseth, Susann; Lund, Bjarte A.; Socan, Jaka et al.

Part of Science Advances, 2023.

DOI for Computational design of the temperature optimum of an enzyme reaction Download full text (pdf) of Computational design of the temperature optimum of an enzyme reaction

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MindReader: Unsupervised Classification of Electroencephalographic Data

Rivas-Carrillo, Salvador Daniel; Akkuratov, Evgeny E.; Valdez Ruvalcaba, Hector; Vargas-Sanchez, Angel et al.

Part of Sensors, 2023.

DOI for MindReader: Unsupervised Classification of Electroencephalographic Data Download full text (pdf) of MindReader: Unsupervised Classification of Electroencephalographic Data

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N,2,6-Trisubstituted 1H-benzimidazole derivatives as a new scaffold of antimicrobial and anticancer agents: design, synthesis, in vitro evaluation, and in silico studies

Pham, Em Canh; Thi, Tuong Vi Le; Hong, Huong Ha Ly; Thi, Bich Ngoc Vo et al.

Part of RSC Advances, p. 399-420, 2023.

DOI for N,2,6-Trisubstituted 1H-benzimidazole derivatives as a new scaffold of antimicrobial and anticancer agents: design, synthesis, in vitro evaluation, and in silico studies Download full text (pdf) of N,2,6-Trisubstituted 1H-benzimidazole derivatives as a new scaffold of antimicrobial and anticancer agents: design, synthesis, in vitro evaluation, and in silico studies

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Phylogenetic position and reinstatement of Gayella (Sapotaceae), a monotypic genus endemic to Chile with an Eocene origin in continental Australia

Swenson, Ulf; Nylinder, Stephan; Marticorena, Alicia; Thulin, Mats et al.

Part of Taxon, p. 360-374, 2023.

DOI for Phylogenetic position and reinstatement of Gayella (Sapotaceae), a monotypic genus endemic to Chile with an Eocene origin in continental Australia Download full text (pdf) of Phylogenetic position and reinstatement of Gayella (Sapotaceae), a monotypic genus endemic to Chile with an Eocene origin in continental Australia

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Principles of Cold Adaptation of Fish Lactate Dehydrogenases Revealed by Computer Simulations of the Catalytic Reaction

Koenekoop, Lucien; Åqvist, Johan

Part of Molecular biology and evolution, 2023.

DOI for Principles of Cold Adaptation of Fish Lactate Dehydrogenases Revealed by Computer Simulations of the Catalytic Reaction Download full text (pdf) of Principles of Cold Adaptation of Fish Lactate Dehydrogenases Revealed by Computer Simulations of the Catalytic Reaction

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Proteogenomics decodes the evolution of human ipsilateral breast cancer

De Marchi, Tommaso; Pyl, Paul Theodor; Sjöström, Martin; Reinsbach, Susanne Erika et al.

Part of Communications Biology, 2023.

DOI for Proteogenomics decodes the evolution of human ipsilateral breast cancer Download full text (pdf) of Proteogenomics decodes the evolution of human ipsilateral breast cancer

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Relationship between iron deficiency and expression of genes involved in iron metabolism in human myocardium and skeletal muscle

Cabrera, C.; Frisk, Christoffer; Lofstrom, U.; Lynga, P. et al.

Part of International Journal of Cardiology, p. 82-88, 2023.

DOI for Relationship between iron deficiency and expression of genes involved in iron metabolism in human myocardium and skeletal muscle Download full text (pdf) of Relationship between iron deficiency and expression of genes involved in iron metabolism in human myocardium and skeletal muscle

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Reply to Comment on: "Computer Simulations Reveal an Entirely Entropic Activation Barrier for the Chemical Step in a Designer Enzyme"

Åqvist, Johan

Part of ACS Catalysis, p. 10007-10009, 2023.

DOI for Reply to Comment on: "Computer Simulations Reveal an Entirely Entropic Activation Barrier for the Chemical Step in a Designer Enzyme" Download full text (pdf) of Reply to Comment on: "Computer Simulations Reveal an Entirely Entropic Activation Barrier for the Chemical Step in a Designer Enzyme"

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Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists

Matricon, Pierre; Nguyen, Anh T. N.; Vo, Duc Duy; Baltos, Jo-Anne et al.

Part of European Journal of Medicinal Chemistry, 2023.

DOI for Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists Download full text (pdf) of Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists

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Understanding the Structure-Activity Relationship through Density Functional Theory: A Simple Method Predicts Relative Binding Free Energies of Metalloenzyme Fragment-like Inhibitors

Vasile, Silvana; Roos, Katarina

Part of ACS Omega, p. 21438-21449, 2023.

DOI for Understanding the Structure-Activity Relationship through Density Functional Theory: A Simple Method Predicts Relative Binding Free Energies of Metalloenzyme Fragment-like Inhibitors Download full text (pdf) of Understanding the Structure-Activity Relationship through Density Functional Theory: A Simple Method Predicts Relative Binding Free Energies of Metalloenzyme Fragment-like Inhibitors

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A_2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models

Tay, Apple Hui Min; Prieto-Diaz, Ruben; Neo, Shiyong; Tong, Le et al.

Part of Journal for ImmunoTherapy of Cancer, 2022.

DOI for A_2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models Download full text (pdf) of A_2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models

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Association between single nucleotide polymorphisms in non-coding regions of the insulin (INS) gene and schizophrenia

Melkersson, Kristina; Persson, Bengt

Part of Neuro - endocrinology letters, p. 1-8, 2022.

Download full text (pdf) of Association between single nucleotide polymorphisms in non-coding regions of the insulin (INS) gene and schizophrenia

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Binding Networks Identify Targetable Protein Pockets for Mechanism-Based Drug Design

Balint, Monika; Zsido, Balazs Zoltan; Van der Spoel, David; Hetenyi, Csaba

Part of International Journal of Molecular Sciences, 2022.

DOI for Binding Networks Identify Targetable Protein Pockets for Mechanism-Based Drug Design Download full text (pdf) of Binding Networks Identify Targetable Protein Pockets for Mechanism-Based Drug Design

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Calculation of Heat Capacity Changes in Enzyme Catalysis and Ligand Binding

Åqvist, Johan; van der Ent, Florian

Part of Journal of Chemical Theory and Computation, p. 6345-6353, 2022.

DOI for Calculation of Heat Capacity Changes in Enzyme Catalysis and Ligand Binding Download full text (pdf) of Calculation of Heat Capacity Changes in Enzyme Catalysis and Ligand Binding

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Cerebrospinal Fluid in Classical Trigeminal Neuralgia: An Exploratory Study on Candidate Biomarkers

Svedung-Wettervik, Teodor; Folkvaljon, Dick; Gordh, Torsten; Freyhult, Eva et al.

Part of Biomedicines, 2022.

DOI for Cerebrospinal Fluid in Classical Trigeminal Neuralgia: An Exploratory Study on Candidate Biomarkers Download full text (pdf) of Cerebrospinal Fluid in Classical Trigeminal Neuralgia: An Exploratory Study on Candidate Biomarkers

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Clinical and biological relevance of the transcriptomic-based prostate cancer metastasis subtypes MetA-C

Thysell, Elin; Köhn, Linda; Semenas, Julius; Järemo, Helena et al.

Part of Molecular Oncology, p. 846-859, 2022.

DOI for Clinical and biological relevance of the transcriptomic-based prostate cancer metastasis subtypes MetA-C Download full text (pdf) of Clinical and biological relevance of the transcriptomic-based prostate cancer metastasis subtypes MetA-C

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Effects of denosumab treatment on the expression of receptor activator of nuclear kappa-B ligand (RANKL) and TNF-receptor TNFRSF9 after total hip arthroplasty-results from a randomized placebo-controlled clinical trial.

Sköld, Caroline; Kultima, Kim; Freyhult, Eva; Larsson, Anders et al.

Part of Osteoporosis International, p. 1-8, 2022.

DOI for Effects of denosumab treatment on the expression of receptor activator of nuclear kappa-B ligand (RANKL) and TNF-receptor TNFRSF9 after total hip arthroplasty-results from a randomized placebo-controlled clinical trial. Download full text (pdf) of Effects of denosumab treatment on the expression of receptor activator of nuclear kappa-B ligand (RANKL) and TNF-receptor TNFRSF9 after total hip arthroplasty-results from a randomized placebo-controlled clinical trial.

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Exploring Non-orthosteric Interactions with a Series of Potent and Selective A(3) Antagonists

Miranda-Pastoriza, Dario; Bernardez, Rodrigo; Azuaje, Jhonny; Prieto-Diaz, Ruben et al.

Part of ACS Medicinal Chemistry Letters, p. 243-249, 2022.

DOI for Exploring Non-orthosteric Interactions with a Series of Potent and Selective A(3) Antagonists Download full text (pdf) of Exploring Non-orthosteric Interactions with a Series of Potent and Selective A(3) Antagonists

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Extracellular vesicles in heart failure: A study in patients with heart failure with preserved ejection fraction or heart failure with reduced ejection fraction characteristics undergoing elective coronary artery bypass grafting

Matan, Dmitri; Mobarrez, Fariborz; Löfström, Ulrika; Corbascio, Matthias et al.

Part of Frontiers in Cardiovascular Medicine, 2022.

DOI for Extracellular vesicles in heart failure: A study in patients with heart failure with preserved ejection fraction or heart failure with reduced ejection fraction characteristics undergoing elective coronary artery bypass grafting Download full text (pdf) of Extracellular vesicles in heart failure: A study in patients with heart failure with preserved ejection fraction or heart failure with reduced ejection fraction characteristics undergoing elective coronary artery bypass grafting

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Funnel metadynamics and behavioral studies reveal complex effect of D2AAK1 ligand on anxiety-like processes

Bartuzi, Damian; Kedzierska, Ewa; Targowska-Duda, Katarzyna M.; Koszla, Oliwia et al.

Part of Scientific Reports, 2022.

DOI for Funnel metadynamics and behavioral studies reveal complex effect of D2AAK1 ligand on anxiety-like processes Download full text (pdf) of Funnel metadynamics and behavioral studies reveal complex effect of D2AAK1 ligand on anxiety-like processes

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GenErode: a bioinformatics pipeline to investigate genome erosion in endangered and extinct species

Kutschera, Verena E.; Kierczak, Marcin; van der Valk, Tom; von Seth, Johanna et al.

Part of BMC Bioinformatics, 2022.

DOI for GenErode: a bioinformatics pipeline to investigate genome erosion in endangered and extinct species Download full text (pdf) of GenErode: a bioinformatics pipeline to investigate genome erosion in endangered and extinct species

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Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction

Begnini, Fabio; Geschwindner, Stefan; Johansson, Patrik; Wissler, Lisa et al.

Part of Journal of Medicinal Chemistry, p. 3473-3517, 2022.

DOI for Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction Download full text (pdf) of Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction

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Interpretable machine learning identifies paediatric Systemic Lupus Erythematosus subtypes based on gene expression data

Yones, Sara A.; Annett, Alva; Stoll, Patricia; Diamanti, Klev et al.

Part of Scientific Reports, 2022.

DOI for Interpretable machine learning identifies paediatric Systemic Lupus Erythematosus subtypes based on gene expression data

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Machine Learning-Based Analysis of Glioma Grades Reveals Co-Enrichment

Garbulowski, Mateusz; Smolinska Garbulowska, Karolina; Cabuk, Ugur; Younes, Sara et al.

Part of Cancers, 2022.

DOI for Machine Learning-Based Analysis of Glioma Grades Reveals Co-Enrichment Download full text (pdf) of Machine Learning-Based Analysis of Glioma Grades Reveals Co-Enrichment

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Optimization of 2-Amino-4,6-diarylpyrimidine-5-carbonitriles as Potent and Selective A(1) Antagonists

Val, Cristina; Rodriguez-Garcia, Carlos; Prieto-Diaz, Ruben; Crespo, Abel et al.

Part of Journal of Medicinal Chemistry, p. 2091-2106, 2022.

DOI for Optimization of 2-Amino-4,6-diarylpyrimidine-5-carbonitriles as Potent and Selective A(1) Antagonists Download full text (pdf) of Optimization of 2-Amino-4,6-diarylpyrimidine-5-carbonitriles as Potent and Selective A(1) Antagonists

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Organ-specific metabolic pathways distinguish prediabetes, type 2 diabetes, and normal tissues

Diamanti, Klev; Cavalli, Marco; Pereira, Maria J.; Pan, Gang et al.

Part of Cell Reports Medicine, 2022.

DOI for Organ-specific metabolic pathways distinguish prediabetes, type 2 diabetes, and normal tissues Download full text (pdf) of Organ-specific metabolic pathways distinguish prediabetes, type 2 diabetes, and normal tissues

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Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors

Bongers, B. J.; Gonzalez, M. Gorostiola; Wang, X.; van Vlijmen, H. W. T. et al.

Part of Scientific Reports, 2022.

DOI for Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors Download full text (pdf) of Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors

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Re: Chen Dong, Sung-Lang Chen, and Wen-Wei Sung's Letter to the Editor re: Karin Welen, Ebba Rosendal, Magnus Gisslen, et al. A Phase 2 Trial of the Effect of Antiandrogen Therapy on COVID-19 Outcome: No Evidence of Benefit, Supported by Epidemiology and In Vitro Data. Eur Urol. 2022;81:285-93

Welen, Karin; Rosendal, Ebba; Freyhult, Eva; Connolly, Anne-Marie Fors et al.

Part of European Urology, p. E124-E125, 2022.

DOI for Re: Chen Dong, Sung-Lang Chen, and Wen-Wei Sung's Letter to the Editor re: Karin Welen, Ebba Rosendal, Magnus Gisslen, et al. A Phase 2 Trial of the Effect of Antiandrogen Therapy on COVID-19 Outcome: No Evidence of Benefit, Supported by Epidemiology and In Vitro Data. Eur Urol. 2022;81:285-93
Reply to Carlos G. Wambier and Gerard J. Nau's Letter to the Editor re: Karin Welen, Ebba Rosendal, Magnus Gisslen, et al. A Phase 2 Trial of the Effect of Antiandrogen Therapy on COVID-19 Outcome: No Evidence of Benefit, Supported by Epidemiology and In Vitro Data. Eur Urol. 2022;81:285-93. Positive Effects of Enzalutamide for Hospitalized COVID-19 Patients

Welen, Karin; Rosendal, Ebba; Freyhult, Eva; Oh, William K. et al.

Part of European Urology, p. E143-E144, 2022.

DOI for Reply to Carlos G. Wambier and Gerard J. Nau's Letter to the Editor re: Karin Welen, Ebba Rosendal, Magnus Gisslen, et al. A Phase 2 Trial of the Effect of Antiandrogen Therapy on COVID-19 Outcome: No Evidence of Benefit, Supported by Epidemiology and In Vitro Data. Eur Urol. 2022;81:285-93. Positive Effects of Enzalutamide for Hospitalized COVID-19 Patients
Structure and Mechanism of a Cold-Adapted Bacterial Lipase

van der Ent, Florian; Lund, Bjarte A.; Svalberg, Linn; Purg, Miha et al.

Part of Biochemistry, p. 933-942, 2022.

DOI for Structure and Mechanism of a Cold-Adapted Bacterial Lipase Download full text (pdf) of Structure and Mechanism of a Cold-Adapted Bacterial Lipase

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Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5

Kampen, Stefanie; Rodriguez, David; Jorgensen, Morten; Kruszyk-Kujawa, Monika et al.

Part of ACS Chemical Biology, p. 2744-2752, 2022.

DOI for Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5 Download full text (pdf) of Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5

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Synthesis of a Series of Novel 2-Amino-5-substituted 1,3,4-oxadiazole and 1,3,4-thiadiazole Derivatives as Potential Anticancer, Antifungal and Antibacterial Agents

Pham, Em Canh; Truong, Tuyen Ngoc; Dong, Nguyen Hanh; Vo, Duc Duy et al.

Part of Medicinal chemistry, p. 558-573, 2022.

DOI for Synthesis of a Series of Novel 2-Amino-5-substituted 1,3,4-oxadiazole and 1,3,4-thiadiazole Derivatives as Potential Anticancer, Antifungal and Antibacterial Agents
The Activation Parameters of a Cold-Adapted Short Chain Dehydrogenase Are Insensitive to Enzyme Oligomerization

Koenekoop, Lucien; van der Ent, Florian; Purg, Miha; Åqvist, Johan

Part of Biochemistry, p. 514-522, 2022.

DOI for The Activation Parameters of a Cold-Adapted Short Chain Dehydrogenase Are Insensitive to Enzyme Oligomerization
The mGlu₅ Receptor Protomer-Mediated Dopamine D₂ Receptor Trans-Inhibition Is Dependent on the Adenosine A_2A Receptor Protomer: Implications for Parkinson's Disease

Romero-Fernandez, Wilber; Taura, Jaume J.; Crans, Rene A. J.; Lopez-Cano, Marc et al.

Part of Molecular Neurobiology, p. 5955-5969, 2022.

DOI for The mGlu₅ Receptor Protomer-Mediated Dopamine D₂ Receptor Trans-Inhibition Is Dependent on the Adenosine A_2A Receptor Protomer: Implications for Parkinson's Disease Download full text (pdf) of The mGlu₅ Receptor Protomer-Mediated Dopamine D₂ Receptor Trans-Inhibition Is Dependent on the Adenosine A_2A Receptor Protomer: Implications for Parkinson's Disease

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Transcriptomic analysis reveals proinflammatory signatures associated with acute myeloid leukemia progression

Stratmann, Svea; Yones, Sara A.; Garbulowski, Mateusz; Sun, Jitong et al.

Part of Blood Advances SUPPLEMENTAL INFORMATION FOR: Transcriptomic analysis reveals pro-inflammatory signatures associated with acute myeloid leukemia progression SUPPLEMENTARY MATERIAL: Transcriptomic analysis reveals pro-inflammatory signatures associated with acute myeloid leukemia progression, p. 152-164, 2022.

DOI for Transcriptomic analysis reveals proinflammatory signatures associated with acute myeloid leukemia progression Download full text (pdf) of Transcriptomic analysis reveals proinflammatory signatures associated with acute myeloid leukemia progression

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Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

Luttens, Andreas; Gullberg, Hjalmar; Abdurakhmanov, Eldar; Vo, Duy Duc et al.

Part of Journal of the American Chemical Society, p. 2905-2920, 2022.

DOI for Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses Download full text (pdf) of Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

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White matter changes should not exclude patients with idiopathic normal pressure hydrocephalus from shunt surgery

Snöbohm, Carl; Malmberg, Filip; Freyhult, Eva; Kultima, Kim et al.

Part of Fluids and Barriers of the CNS, 2022.

DOI for White matter changes should not exclude patients with idiopathic normal pressure hydrocephalus from shunt surgery Download full text (pdf) of White matter changes should not exclude patients with idiopathic normal pressure hydrocephalus from shunt surgery

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3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A_2B Adenosine Receptor: Optimization, Structure–Activity Relationship Studies, and Enantiospecific Recognition

Majellaro, María; Jespers, Willem; Crespo, Abel; Núñez, María J. et al.

Part of Journal of Medicinal Chemistry, p. 458-480, 2021.

DOI for 3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A_2B Adenosine Receptor: Optimization, Structure–Activity Relationship Studies, and Enantiospecific Recognition
A Korteweg-DeVries type model for helical soliton solutions for quantum and continuum phenomena

Manzetti, Sergio; Trounev, Alexander

Part of International Journal of Modern Physics C, 2021.

DOI for A Korteweg-DeVries type model for helical soliton solutions for quantum and continuum phenomena
A practical guide to large-scale docking

Bender, Brian J.; Gahbauer, Stefan; Luttens, Andreas; Lyu, Jiankun et al.

Part of Nature Protocols, p. 4799-4832, 2021.

DOI for A practical guide to large-scale docking
Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches

Gapsys, Vytautas; Yildirim, Ahmet; Aldeghi, Matteo; Khalak, Yuriy et al.

Part of Communications Chemistry, 2021.

DOI for Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches Download full text (pdf) of Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches

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Anticancer Activity of New 1,2,3-Triazole-Amino Acid Conjugates

Le, Thanh Thanh; Le, Phung Thi Kim; Dam, Hai Thi Thanh; Vo, Duc Duy et al.

Part of Molbank, 2021.

DOI for Anticancer Activity of New 1,2,3-Triazole-Amino Acid Conjugates Download full text (pdf) of Anticancer Activity of New 1,2,3-Triazole-Amino Acid Conjugates

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Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

Kapla, Jon; Rodriguez Espigares, Ismael; Ballante, Flavio; Selent, Jana et al.

Part of PloS Computational Biology, 2021.

DOI for Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models? Download full text (pdf) of Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

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Classical molecular dynamics

Brooks, Charles L., III; Case, David A.; Plimpton, Steve; Roux, Benoit et al.

Part of Journal of Chemical Physics, 2021.

DOI for Classical molecular dynamics
Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations

Jespers, Willem; Heitman, Laura H.; IJzerman, Adriaan P.; Sotelo, Eddy et al.

Part of PloS Computational Biology, 2021.

DOI for Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations Download full text (pdf) of Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations

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Design, synthesis, HER2 inhibition and anticancer evaluation of new substituted 1,5-dihydro-4,1-benzoxazepines

Cruz-Lopez, Olga; Ner, Matilde; Nerin-Fonz, Francho; Jimenez-Martinez, Yaiza et al.

Part of Journal of enzyme inhibition and medicinal chemistry (Print), p. 1553-1563, 2021.

DOI for Design, synthesis, HER2 inhibition and anticancer evaluation of new substituted 1,5-dihydro-4,1-benzoxazepines Download full text (pdf) of Design, synthesis, HER2 inhibition and anticancer evaluation of new substituted 1,5-dihydro-4,1-benzoxazepines

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Fragment-based design of selective GPCR ligands guided by free energy simulations

Matricon, Pierre; Vo, Duc Duy; Gao, Zhan-Guo; Kihlberg, Jan et al.

Part of Chemical Communications, p. 12305-12308, 2021.

DOI for Fragment-based design of selective GPCR ligands guided by free energy simulations Download full text (pdf) of Fragment-based design of selective GPCR ligands guided by free energy simulations

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Functional annotation of noncoding mutations in cancer

Umer, Husen Muhammad; Smolinska, Karolina; Komorowski, Jan; Wadelius, Claes

Part of Life Science Alliance, 2021.

DOI for Functional annotation of noncoding mutations in cancer Download full text (pdf) of Functional annotation of noncoding mutations in cancer

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