The GMMSB research group is a specialized scientific team dedicated to the development and application of sophisticated molecular modeling methodologies for drug design.
About us.


A selection of recent papers.

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We develop computational tools.

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SDmont offers high-performance computing.

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Web Services

The GMMSB group develops computer-aided drug design (CADD) software.
Check out our GitHub page!


These are the group’s main research areas of interest. Our publications.

Receptor-ligand docking

Protein structure prediction

ML & AI for molecular modelling

Molecular modelling applications


The GMMSB group comprises a diverse team of interdisciplinary researchers with expertise spanning biology, computer science, physics, and chemistry.

Laurent Emmanuel Darnenne`s picture

Laurent Dardenne

PhD in Biophysics. Group Leader.

Fábio Lima Custódio

PhD of Computational Modelling
Helio Barbosa`s picture

Helio Barbosa

PhD in Civil Engineering
Eduardo Krempser`s picture

Eduardo Krempser

PhD in Computational Modelling
Isabella Alvim Guedes`s picture

Isabella Alvim Guedes

PhD in Computational Modelling

Jaqueline da Silva Angelo`s picture

Jaqueline da Silva Angelo

PhD in Computational Modelling
Ana Luiza Martins Karl`s picture

Ana Luiza Martins Karl

PhD candidate
Matheus Müller Pereira da Silva`s picture

Matheus Müller Pereira da Silva

PhD candidate

Leon Sulfierry Corrêa Costa

PhD student
Lucas Menezes Silva`s picture

Lucas Menezes Silva

MSc student
Gregório Kappaun`s picture

Gregório Kappaun

PhD in Computational Modelling

Priscila Caprilles`s picture

Priscila Capriles

PhD in Computational Modelling

Karina Baptista dos Santos`s picture

Karina Baptista dos Santos

PhD of Computational Modelling
Raphael Trevizani`s picture

Raphael Trevizani

PhD in Computational Modelling

Douglas Adriano Augusto`s picture

Douglas Adriano Augusto

PhD in Civil Engineering

Aaron Leão`s picture

Aaron Leão

PhD in Computational modelling

About us

The GMMSB Group, part of the National Laboratory for Scientific Computing (LNCC) under the Ministry of Science, Technology, and Innovation (MCTI), is a dynamic, multidisciplinary research team based in the mountain city of 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. We also play a pivotal role in LNCC's Computational Modelling post-graduate program, offering Master's and Ph.D. degrees to students from diverse scientific backgrounds, including biology, chemistry, physics, mathematics, computer science, and engineering. Collaborating closely with institutions such as FIOCRUZ/IOC and LASSBIO/UFRJ, we strive to push the boundaries of scientific knowledge.


Our group takes pride in hosting the biannual School of Molecular Modeling of Biological Systems (EMMSB) since 2002. EMMSB is a prominent academic gathering that delves into diverse realms of computational molecular modeling, molecular dynamics, drug development, bioinformatics, quantum calculations applied to biological systems, and beyond. Featuring lectures by esteemed researchers, hands-on workshops, and student presentations, the event has garnered nationwide recognition. In close collaboration with IBCCF/UFRJ and FIOCRUZ/MS, these schools have left a significant impact on the scientific community. Join us for the upcoming edition and be part of this enriching experience!

10 Organized Schools

Get in touch

    Av. Getulio Vargas, 333
Quitandinha, Petrópolis - RJ - Brazil
Laboratório Nacional de Computação Científica (LNCC)

   +55 24 2233 6009