Martínez Molecular Modeling Group

CellListMapBenchmarks.jl

Benchmarks and examples for the CellListMap.jl package.

Polyurethanes.jl

TestGradient.jl

A simple function to test if the gradient of a function is correctly calculated, by comparing it with the finite-difference gradient of the same function.

PeriodicCells.jl

Operations on periodic cells

GrandeDesafio

Aplicativo do Grande Desafio CCES / Museu de Exploratório de Ciências / UNICAMP

XCorrelation

Compute correlation between contacts

2021_Bottino_Biserial

Data and examples of Bottino and Martínez, 2020.

XLStats.jl

A package to analyze the correlations between structural distances and mass-spectrometry quantitative data of chemical-crosslinks obtained with SimXL

xl_stat

CKP

SimulacoesTemplate.jl

Template de uma simulação básica para a disciplina Simulações

2020_Piccoli

Input data for simulations of J. Mol. Liq. 320, 114347, 2020.

M3GTools

Tools to analyze MD simulations and other modeling data

topolink

Topolink

JPleXL

xlff

Statistical force-field for modeling protein structures using chemical cross-linking distance constraints

2019_Complementarity_DCA_vs_XL

Data and scripts associated to the 2019 article on the Complementarity of DCA and XL structural information

gscore

DCAXL

Protein structure prediction using DCA and XL constraints with structure based models

scf-imortal

SCF implementation for Francisco, Martínez and Martínez, J. Math. Chem. 40, 349-377, 2006.

crfit

constraint fitting program