Welcome to Nostrum Biodiscovery’s article documentation!¶
Nostrum Biodiscovery has been running up to three years. Along the journey we have been working with all size pharmaceutical companies and developing our own projects.
Here comes a recollection of all our papers. We separated them in the following categories:
- Drug discovery
- Atomistic Simulations Shed New Light On The Activation Mechanisms Of RORγ And Classify It As Type III Nuclear Hormone Receptor Regarding Ligand-Binding Paths
- Pushing The Limits Of Computational Structure-Based Drug Design With A Cryo-EM Structure: The Ca2+ Channel α2δ-1 Subunit As A Test Case
- Extensive Benchmark Of rDock As A Peptide-Protein Docking Tool
- Challenges Of Docking In Large, Flexible And Promiscuous Binding Sites
- Monte Carlo Simulations Using Pele To Identify A Protein-Protein Inhibitor Binding Site And Pose
- Δ(9)-Tetrahydrocannabinolic Acid Alleviates Collagen-Induced Arthritis: Role Of PPARγ And CB(1) Receptors
- Enzyme engineering
- Plurizymes: Genetically Engineered Proteins With Two Active Sites For Enhanced Biocatalysis And Synergistic Chemo- And Biocatalysis
- Computer-Aided Laccase Engineering: Toward Biological Oxidation Of Arylamines
- Rational Engineering Of Multiple Active Sites In An Ester Hydrolase
- Determinants And Prediction Of Esterase Substrate Promiscuity Patterns
- Engineering Of A Fungal Laccase To Develop A Robust, Versatile And Highly-Expressed Biocatalyst For Sustainable Chemistry
- Software development papers
- PPI-PELE: Monte Carlo simulations using PELE to identify a protein-protein inhibitor binding site and pose
- Frag-PELE: Dynamic Ligand Growing within a Binding Site. A Novel Tool for Hit-To-Lead Drug Design
- MSM-PELE: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies.
- Adaptive-PELE towards interactive protein-ligand modeling
- AquaPELE: A Monte Carlo-Based Algorithm to Sample the Effects of buried Water Molecules in Proteins.
- DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs
- Exploring the Conformational Landscape of Bioactive Small Molecules
- Bioactive Conformational Ensemble Server and Database. A Public Framework to Speed Up In Silico Drug Discovery