LESC-Unicamp
Popular repositories
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Monte-Carlo-Mixtures-of-Ellipsoids-Spherocylinders-Cylinders
Monte-Carlo-Mixtures-of-Ellipsoids-Spherocylinders-Cylinders PublicThis is a NVT/NPT-Monte Carlo algorithm designed to evaluate the thermodynamic behavior of mixtures of some hard convex bodies: ellipsoids of revolution, spherocylinders, and cylinders.
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Self-diffusion-coefficients-for-confined-fluids-in-a-slit-pore-
Self-diffusion-coefficients-for-confined-fluids-in-a-slit-pore- PublicC 1
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Molecular-Docking-plus-Machine-Learning
Molecular-Docking-plus-Machine-Learning PublicAlgorithm for sequential molecular docking analyses and machine learning procedure to interpret the results.
Python 1
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TPT-coefficients-for-ellipsoidal-molecules
TPT-coefficients-for-ellipsoidal-molecules PublicCanonical Monte Carlo algorithm for ellipsoid-of-revolution molecules
Fortran 1
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TPT-coefficients-for-spherocylindrical-molecules
TPT-coefficients-for-spherocylindrical-molecules PublicCanonical Monte Carlo algorithm for spherocylindrical molecules
Fortran
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Covid-GUI
Covid-GUI PublicGraphical User Interface for fast identification of good SARS-CoV-2 inhibitors, based on the ligand structure.
Python
Repositories
- Monte-Carlo-Mixtures-of-Ellipsoids-Spherocylinders-Cylinders Public
This is a NVT/NPT-Monte Carlo algorithm designed to evaluate the thermodynamic behavior of mixtures of some hard convex bodies: ellipsoids of revolution, spherocylinders, and cylinders.
- Molecular-Docking-plus-Machine-Learning Public
Algorithm for sequential molecular docking analyses and machine learning procedure to interpret the results.
- Simulation-of-calcite-confined-systems Public
This repository contains the necessary input files to reproduce simulations of calcite-confined systems
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- TPT-coefficients-for-ellipsoidal-molecules Public
Canonical Monte Carlo algorithm for ellipsoid-of-revolution molecules
- TPT-coefficients-for-spherocylindrical-molecules Public
Canonical Monte Carlo algorithm for spherocylindrical molecules
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