orcid publication

Bhlhe40 Regulates Proliferation and Angiogenesis in Mouse Embryoid Bodies under Hypoxia

researcher

Gabriel Santos-Diaz

researcher

Gabriel Santos-Diaz

research line

Increase the depth of tumor spatial phenotyping with virtual multiplexing

Single-cell resolution volumetric imaging is an uprising technique in the biomedical research as it permits...

research line

Unravelling the role of the tumor microenvironment in tumor invasive behavior and resistance to immunotherapy in Diffuse Midline Glioma.

Modern technologies allow to study the distinct aspects involved in tumor progression from different angles,...

research line

Understanding the mode-of-action of T cell immunotherapy against solid tumors to overcome resistance.

Despite the revolutionary success of cancer T-Cell Immunotherapies their efficacy in treating solid tumours, is...

tool

BEHAV3D

BEHAV3D is a comprehensive platform combining multi-color live 3D imaging with computational analysis to study...

research line

New methods to elucidate molecular effects of mutations on protein structure and function

This research line is conducted in collaboration with Uppsala University, where I co-supervise a PhD...

research line

Dynamics and optimal control of biosystems

research line

Optimality principles in biological systems

research line

Forward engineering: computer-aided design in synthetic biology

research line

Reverse engineering: systems identification (dynamic modelling) of biological networks

project

LARGE SCALE GLOBAL OPTIMIZATION IN SYSTEMS BIOLOGY (LarGO)

project

ENHANCING THE COMPUTATIONAL BIOLOGY OF MICROORGANISMS AND PLANTS WITH NEW METHODS OF ARTIFICIAL INTELLIGENCE AND SUPERCOMPUTING (SuperBioComp)

project

DATA-DRIVEN MECHANISTIC MODELLING, UNCERTAINTY QUANTIFICATION AND OPTIMISATION IN SYSTEMS BIOLOGY (DYNAMO-bio)

research line

Predictive models for precision modulation of G protein–coupled receptors (GPCRs): allosteric modulators and biassed agonists

Starting from our deep understanding of the GPCR signaling systems, and our current structure-based computational...

research line

Development of novel polypharmacology-based cancer immunotherapy strategies targeting the purinergic signalling pathway

Blocking the A2B Adenosine Receptor is a selective mechanism of therapeutic intervention, since this receptor...

project

Adenosine Receptors in Immune-Oncology

Current immune-oncology treatments primarily rely on costly monoclonal antibodies and exhibit success rates around 50%....

orcid publication

Molecular diversity sample generation on the basis of quantum-mechanical computations and principal component analysis

orcid publication

Comparison of biomolecules on the basis of molecular interaction potentials

orcid publication

Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries

orcid publication

On the generation of catalytic antibodies by transition state analogues

orcid publication

Towards a MIP-based alignment and docking in computer-aided drug design

acf-field

Institution Service Unit

institution_service_unit

orcid publication

Novel Approaches for Modeling of the A1 Adenosine Receptor and Its Agonist Binding Site

orcid publication

Comparative analysis of putative agonist-binding modes in the human A 1 adenosine receptor

orcid publication

Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV

orcid publication

Inhibitor binding to the plasmepsin IV aspartic protease from Plasmodium falciparum

orcid publication

Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor

orcid publication

Computational inhibitor design against malaria plasmepsins

orcid publication

Synthesis, adenosine receptor binding and 3D-QSAR of 4-substituted 2-(2′-furyl)-1,2,4-triazolo[1,5-a]quinoxalines

orcid publication

α-Substituted norstatines as the transition-state mimic in inhibitors of multiple digestive vacuole malaria aspartic proteases

orcid publication

Recombinant plasmepsin 1 from the human malaria parasite Plasmodium falciparum: Enzymatic characterization, active site inhibitor design, and structural analysis

orcid publication

Identification of novel scaffolds from an original chemical library as potential antipsychotics

orcid publication

Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

orcid publication

A C-terminal mutation of ATP1A3 underscores the crucial role of sodium affinity in the pathophysiology of rapid-onset dystonia-parkinsonism

orcid publication

Phe369(7.38) at human 5-HT 7 receptors confers interspecies selectivity to antagonists and partial agonists

orcid publication

Mutagenesis of human neuropeptide Y/peptide YY receptor Y2 reveals additional differences to Y1 in interactions with highly conserved ligand positions

orcid publication

In silico directed chemical probing of the adenosine receptor family

orcid publication

Crystal structure of thioflavin-T and its binding to amyloid fibrils: Insights at the molecular level

orcid publication

Rational design of a cyclin A fluorescent peptide sensor

orcid publication

Pyrimidine derivatives as potent and selective A 3 adenosine receptor antagonists

orcid publication

Molecular dynamics simulations reveal insights into key structural elements of adenosine receptors

orcid publication

Identification of positions in the human neuropeptide Y/peptide YY receptor Y2 that contribute to pharmacological differences between receptor subtypes

orcid publication

Computational prediction of structure-Activity Relationships for the Binding of Aminocyclitols to β-Glucocerebrosidase

orcid publication

Molecular modelling of G protein-coupled receptors through the web

orcid publication

Linear interaction energy: Method and applications in drug design

orcid publication

Characterization of the homodimerization interface and functional hotspots of the CXCR4 chemokine receptor

orcid publication

Selective and potent adenosine A3 receptor antagonists by methoxyaryl substitution on the N-(2,6-diarylpyrimidin-4-yl)acetamide scaffold

orcid publication

Computational approaches for ligand discovery and design in class-A G protein- coupled receptors

orcid publication

Characterization of the dynamic events of GPCRs by automated computational simulations

orcid publication

New selective A<inf>2A</inf> agonists and A<inf>3</inf> antagonists for human adenosine receptors: synthesis, biological activity and molecular docking studies

orcid publication

Aryl Sulfonamide Inhibitors of Insulin-Regulated Aminopeptidase Enhance Spine Density in Primary Hippocampal Neuron Cultures

orcid publication

GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors

orcid publication

Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms

orcid publication

Exploring the influence of the substituent at position 4 in a series of 3,4-dihydropyrimidin-2(1H)-one A2Badenosine receptor antagonists

orcid publication

The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site

orcid publication

Effect of Nitrogen Atom Substitution in A3 Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists

orcid publication

Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors

orcid publication

Characterization of Ligand Binding to GPCRs Through Computational Methods

orcid publication

Molecular Mechanisms in the Selectivity of Nonsteroidal Anti-Inflammatory Drugs

orcid publication

Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Aryl Sulfonamides

orcid publication

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

orcid publication

Free energy calculations of RNA interactions

orcid publication

Free-Energy Calculations for Bioisosteric Modifications of A3 Adenosine Receptor Antagonists

orcid publication

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

orcid publication

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

orcid publication

Trifluorinated Pyrimidine-Based A2B Antagonists: Optimization and Evidence of Stereospecific Recognition

orcid publication

Inhibition of translation termination by small molecules targeting ribosomal release factors

orcid publication

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

orcid publication

Author Correction: Inhibition of translation termination by small molecules targeting ribosomal release factors

orcid publication

Evolution of Angiotensin Peptides and Peptidomimetics as Angiotensin II Receptor Type 2 (AT2) Receptor Agonists

orcid publication

X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists

orcid publication

Potent and Subtype-Selective Dopamine D2 Receptor Biased Partial Agonists Discovered via an Ugi-Based Approach

orcid publication

Pan-cancer in silico analysis of somatic mutations in G-protein coupled receptors: The effect of evolutionary conservation and natural variance

orcid publication

Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations

orcid publication

Interaction networks within disease-associated GαS variants characterized by an integrative biophysical approach

orcid publication

Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell

orcid publication

Ligand and Residue Free Energy Perturbations Solve the Dual Binding Mode Proposal for an A2BAR Partial Agonist

orcid publication

Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

orcid publication

Functional Implications of Human-Specific Changes in Great Ape microRNAs

orcid publication

MicroRNA Genetic Variation: From Population Analysis to Functional Implications of Three Allele Variants Associated with Cancer

orcid publication

RNA editing independently occurs at three mir-376a-1 sites and may compromise the stability of the microRNA hairpin

orcid publication

Induction of TLR4/TLR2 Interaction and Heterodimer Formation by Low Endotoxic Atypical LPS

orcid publication

Signatures of genetic variation in human microRNAs point to processes of positive selection and population-specific disease risks

orcid publication

Slow RNAPII Transcription Elongation Rate, Low Levels of RNAPII Pausing, and Elevated Histone H1 Content at Promoters Associate with Higher m6A Deposition on Nascent mRNAs

orcid publication

Immune evasion through Toll-like receptor 4: The role of the core oligosaccharides from α2-Proteobacteria atypical lipopolysaccharides

orcid publication

Yeast cultures with UCP1 uncoupling activity as a heating device

orcid publication

A modular synthetic device to calibrate promoters

orcid publication

Artificial Intelligence–Aided Precision Medicine for COVID-19: Strategic Areas of Research and Development

orcid publication

Non-additive effects of RBP4, ESR1 and IGF2 polymorphisms on litter size at different parities in a Chinese-European porcine line

orcid publication

Differential Gene Expression in Ovaries of Pregnant Pigs with High and Low Prolificacy Levels and Identification of Candidate Genes for Litter Size

orcid publication

Recombination rates across porcine autosomes inferred from high-density linkage maps

orcid publication

Building phenotype networks to improve QTL detection: a comparative analysis of fatty acid and fat traits in pigs

orcid publication

Survey of SSC12 Regions Affecting Fatty Acid Composition of Intramuscular Fat Using High-Density SNP Data

orcid publication

Evaluation of the porcine ACSL4 gene as a candidate gene for meat quality traits in pigs

orcid publication

Evaluation of the porcineACSL4gene as a candidate gene for meat quality traits in pigs

orcid publication

Genome-wide analysis of porcine backfat and intramuscular fat fatty acid composition using high-density genotyping and expression data

orcid publication

Disentangling Two QTL on Porcine Chromosome 12 for Backfat Fatty Acid Composition

orcid publication

Recombination of the porcine X chromosome: a high density linkage map