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@gmmsb-lncc

Grupo de Modelagem Molecular de Sistemas Biológicos

Scientific team dedicated to the development and application of molecular modeling methodologies for drug design

The GMMSB GMMSB-logo, part of the National Laboratory for Scientific Computing (LNCC/MCTI), is a dynamic, multidisciplinary research team based in Petrópolis, Rio de Janeiro 🇧🇷. Established in 2002, our group brings together expertise in biology, physics, applied mathematics, and high-performance computing. Our primary focus lies in advancing computational methods for rational drug design, ab initio protein structure prediction, and quantum calculations of biological macromolecule electrostatic properties.

Role People
Group Leader Laurent Dardenne
Permanent Researchers Fábio Lima Custódio Isabella Alvim Guedes
Post-Doctoral Researchers Letícia Cristina de Assis
PhD Students Ana Luiza Martins Karl Leon Sulfierry Corrêa Costa Matheus Müller Pereira da Silva
Master's Students José Renato D Fajardo
Collaborators Aaron Leão Jaqueline da Silva Angelo

This README was last updated on 2024-08-06.

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  1. emmsb-recursos emmsb-recursos Public

    Repositório para materiais e documentos relevantes usados na XI EMMSB.

    Jupyter Notebook 14 1

  2. docktgrid docktgrid Public

    Generate customized voxel representations of protein-ligand complexes using GPU.

    Python 11 3

  3. carcara-sdumont carcara-sdumont Public

    Carcará platform on the Santos Dumont Supercomputer - LNCC/MCTI

    C++ 6 1

  4. generative-optim generative-optim Public

    Multi- and many-objective optimization in the latent space of generative chemistry models.

    Python 5

  5. docktdeep docktdeep Public

    CNN-based protein-ligand scoring function.

    Python 5

  6. brazmedchem2025 brazmedchem2025 Public

    GMMSB presentations @ the Brazilian Symposium on Medicinal Chemistry (BrazMedChem) 2025 - Búzios (RJ).

    5

Repositories

Showing 10 of 10 repositories
  • carcara-sdumont Public

    Carcará platform on the Santos Dumont Supercomputer - LNCC/MCTI

    gmmsb-lncc/carcara-sdumont’s past year of commit activity
    C++ 6 MIT 1 0 1 Updated Nov 13, 2025
  • sbqt2025 Public

    GMMSB presentations @ the XXIII Brazilian Symposium on Theoretical Chemistry (SBQT) 2025 - Bento Gonçalves (RS).

    gmmsb-lncc/sbqt2025’s past year of commit activity
    0 0 0 0 Updated Nov 7, 2025
  • docktdeep Public

    CNN-based protein-ligand scoring function.

    gmmsb-lncc/docktdeep’s past year of commit activity
    Python 5 LGPL-3.0 0 0 0 Updated Oct 17, 2025
  • brazmedchem2025 Public

    GMMSB presentations @ the Brazilian Symposium on Medicinal Chemistry (BrazMedChem) 2025 - Búzios (RJ).

    gmmsb-lncc/brazmedchem2025’s past year of commit activity
    5 0 0 0 Updated Sep 22, 2025
  • docktgrid Public

    Generate customized voxel representations of protein-ligand complexes using GPU.

    gmmsb-lncc/docktgrid’s past year of commit activity
    Python 11 LGPL-3.0 3 0 0 Updated Sep 8, 2025
  • docktprep Public

    Prepare and fix PDB files for molecular modeling and docking.

    gmmsb-lncc/docktprep’s past year of commit activity
    Python 0 LGPL-3.0 0 0 1 Updated Jun 26, 2025
  • generative-optim Public

    Multi- and many-objective optimization in the latent space of generative chemistry models.

    gmmsb-lncc/generative-optim’s past year of commit activity
    Python 5 0 0 0 Updated Mar 6, 2025
  • emmsb-recursos Public

    Repositório para materiais e documentos relevantes usados na XI EMMSB.

    gmmsb-lncc/emmsb-recursos’s past year of commit activity
    Jupyter Notebook 14 1 0 0 Updated Sep 3, 2024
  • .github Public
    gmmsb-lncc/.github’s past year of commit activity
    1 0 0 0 Updated Aug 8, 2024
  • CoV-2 Public

    Obtaining protein sequences, building datasets, examining the effects of non-synonymous changes, and using multiple sequence alignment on the SARS-CoV-2 Spike protein.

    gmmsb-lncc/CoV-2’s past year of commit activity
    Python 1 0 0 0 Updated Feb 5, 2024