Molecular Modeling of the Interaction between Drugs and Human Serum Albumin (HSA)
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Center for Computing in Engineering & Sciences
CCES is a world-class multidisciplinary research Center dedicated to advanced computational modeling in physical and chemical molecular sciences, computational mechanical engineering and materials, computational biology and bioinformatics, computational geophysics, and computer science. The Center provides an stimulating scientific environment for students and post-doctoral fellows interested in high-performance computer simulations, computational modeling, and data-intensive computing to solve frontier problems in molecular sciences and engineering.
Highlights
Lucas Miguel de Carvalho received honorable mention in Systems Biology and Simulation X-meeting 2023.
Gustavo Leite received the Best Poster Award Latin America HPC Conference (CARLA’22)
Analysis of protein-protein interaction and weighted co-expression networks revealed key modules and genes in multiple organs of Agave sisalana
Ion-Molecule Collision Cross-Section Simulation using Linked-cell and Trajectory Parallelization
MassCCS: A High-Performance Collision Cross-Section Software for Large Macromolecular Assemblies
CCES’s researchers attended MIT course on multiscale modeling of materials
How to predict bone fracture? How can we design prostheses that behave just like the...
Lucas Miguel de Carvalho received honorable mention in Systems Biology and Simulation X-meeting 2023.
A new multidimensional systems biology analysis to predict xylose-fermenting yeast strain differences under 2G ethanol fermentation The fight against global...
Gustavo Leite received the Best Poster Award Latin America HPC Conference (CARLA’22)
A distributed linear algebra library using the OpenMP Cluster programming model....
Analysis of protein-protein interaction and weighted co-expression networks revealed key modules and genes in multiple organs of Agave sisalana
Agave plants are well-known for their drought resilience and commercial applications. Among them, Agave sisalana (sisal) is the species most...
Ion-Molecule Collision Cross-Section Simulation using Linked-cell and Trajectory Parallelization
Ion Mobility coupled to Mass Spectrometry (IM- MS) has become a highly valued tool for structural charac- terization of biological...
MassCCS: A High-Performance Collision Cross-Section Software for Large Macromolecular Assemblies
Ion mobility mass spectrometry (IM-MS) techniques have become highly valued as a tool for structural characterization of biomolecular systems since...
High Performance Collision Cross Section Calculation – HPCCS
High Performance Collision Cross Section Calculation – HPCCS The High Performance Collision Cross Section (HPCCS) is a new software for...
MDLovoFit: Automatic identification of mobile and rigid substructure in protein dynamics
MDLovoFit is a package for the analysis of the mobility and structural fluctuation in Molecular Dynamics simulations. It allows the...
FluidFreeEnergyforLAMMPS: Nonequilibrium Free-Energy Calculations of Fluids using LAMMPS
Scripts that allows to perform nonequilibrium free-energy calculations of fluid-phase systems using LAMMPS code. Details about the code implementation, capabilities...
dCCIforLAMMPS: dynamical Clausius-Clapeyron integration using LAMMPS
This repository contains a set of source codes and input scripts that allows to perform nonequilibrium free-energy calculations of phase-boundaries...
IIS – Integrated Interactome System
A Web-Based Platform for the Annotation, Analysis and Visualization of Protein-Metabolite-Gene-Drug Interactions by Integrating a Variety of Data Sources and...
CellListMap.jl: Efficient and customizable cell list implementation for calculation of pairwise particle properties within a cutoff
L. Martínez, CellListMap.jl: Efficient and customizable cell list implementation for calculation of pairwise particle properties within a cutoff. Computer Physics...