Hi! I am Montserrat
Explore my portfolio to see my work and learn more about my work and what I can offer you.
Protein interface analysis project
In this project I implemented python modules to analyse the interface of two protein interfaces to elucidate the key aminoacids interacting in the interface, aminoacid content and contact map
Skills: Python, OOP, Data Science, Structural Biology.
Cheminformatics - Serotonin Transporter (SERT) project
I investigated the structural patterns of Serotonin transporter ligands using Cheminformatic methods such as exploratort analysis, clustering methods and QSAR. The preliminary analysis is used for ML studies.
Skills: Python, Data Science, Cheminformatics, Machine Learning.
Cheminformatics - Machine Learning MAO-A project
As a personal project, I performed exploratory analysis on MAO-A ligand dataset from CheMBL, and I used to perform Machine Learning (ML) and Deep Learning (DL) training.
Skills: Python, Data Science, Cheminformatics, Machine Learning.
Simulation Workflow projects
I accomplished two projects showing the develop of complex simulations protocols and automating their execution. They include protocols for exploring the possible dihedral values on the backbone of the polymer and studying the possible conformations of sequence-controlled oligomers and making them accessible to non-computer scientists.
Skills: Python, noSQL, Molecular Dynamics, Monte Carlo, Density Functional Theory, HPC.
Induced Helical Polymer project
I studied the helical induction process of cis-transoid poly 4-(carboxyphenyl) acetylene by chiral amines combining computational Molecular Dynamics (MD) and Density Functional Theory (DFT) approaches.
Skills: Python, Molecular Dynamics, Density Functional Theory, HPC.
Docking studies on protein targets for diabetes mellitus II
In collaboration with experimentalists, I studied the binding of potent coumarines on Diabetes Mellitus II protein targets (Publication in Current Topics in Medicinal Chemistry).
Skills: Medicinal Chemistry, BASH, Docking, Homoloy Modeling, HPC.
Epitope modeling and MHC project
I implemented modeling protocols to perform de novo modeling to study epitopes that binds antigen-presenting proteins.
Skills: Medicinal Chemistry, Monte Carlo Simulations, Python, HPC.
Monoamine Oxidase project
I investigated how the path to active site of MAO-B could influence the activity on MAO as substrates and inhibitors using advanced Molecular Dynamic techniques.
Skills: Medicinal Chemistry, Molecular Dynamics, Docking, BASH, HPC.