Publications
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Can molecular dynamics be used to simulate biomolecular recognition?
Part of Journal of Chemical Physics, 2023.
DOI for Can molecular dynamics be used to simulate biomolecular recognition?
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Cerebrospinal fluid cytokines after autologous haematopoietic stem cell transplantation and intrathecal rituximab treatment for multiple sclerosis
Part of Brain Communications, 2023.
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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
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
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
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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Relationship between iron deficiency and expression of genes involved in iron metabolism in human myocardium and skeletal muscle
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"
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
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
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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A2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models
Part of Journal for ImmunoTherapy of Cancer, 2022.
DOI for A2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models Download full text (pdf) of A2B 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
Part of Neuro - endocrinology letters, p. 1-8, 2022.
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Binding Networks Identify Targetable Protein Pockets for Mechanism-Based Drug Design
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
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
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
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.
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
Part of ACS Medicinal Chemistry Letters, p. 243-249, 2022.
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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
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
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
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
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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Optimization of 2-Amino-4,6-diarylpyrimidine-5-carbonitriles as Potent and Selective A(1) Antagonists
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
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
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
Part of European Urology, p. E124-E125, 2022.
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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
Part of European Urology, p. E143-E144, 2022.
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Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5
Part of ACS Chemical Biology, p. 2744-2752, 2022.
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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
Part of Medicinal chemistry, p. 558-573, 2022.
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The mGlu5 Receptor Protomer-Mediated Dopamine D2 Receptor Trans-Inhibition Is Dependent on the Adenosine A2A Receptor Protomer: Implications for Parkinson's Disease
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 A2A 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 A2A Receptor Protomer: Implications for Parkinson's Disease
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Transcriptomic analysis reveals proinflammatory signatures associated with acute myeloid leukemia progression
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
Part of Journal of the American Chemical Society, p. 2905-2920, 2022.
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White matter changes should not exclude patients with idiopathic normal pressure hydrocephalus from shunt surgery
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 A2B Adenosine Receptor: Optimization, Structure–Activity Relationship Studies, and Enantiospecific Recognition
Part of Journal of Medicinal Chemistry, p. 458-480, 2021.
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A Korteweg-DeVries type model for helical soliton solutions for quantum and continuum phenomena
Part of International Journal of Modern Physics C, 2021.
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A practical guide to large-scale docking
Part of Nature Protocols, p. 4799-4832, 2021.
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Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches
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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Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?
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
Part of Journal of Chemical Physics, 2021.
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Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations
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
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
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