soft-matter-theory-at-icmab-csic Goto Github PK

anticancer-drug-kras4b-g12d

Files for MD simulation of the interactions between drug LIG1 and oncogenic KRAS4B G12D mutant anchoring to cell membrane

cg_martini_quatsome

Data corresponding to CG simulations of Quatsome vesicles using Martini CG forcefield

chitin_builder

Chitin builder: A code to build chitin atomistic structures in Visual Molecular Dynamics (VMD)

ciprofloxacin

For each form of the antibiotic there is: a parameter file with the force field interactions (.inp), a file with the atomic coordinates (.pdb) and a file with the topology data (.psf)

native-contacts-determination-from-md

We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU approach (http://pomalab.ippt.pan.pl/GoContactMap/).

polystyrene_and_spike_protein

Files for MD simulation of the interaction between SARS-CoV-2 Spike protein and Polystyrene

pygbe_tutorial

Configuration files and results for PyGBe calculations

sars_cov_2_spike_metals

Files for MD simulation of the interaction between SARS-CoV-2 Spike protein and metals

sebum_molecules

Pdb, psf and parameter files for main three lipid molecules composing the sebum of human skin

solvents_for_vmd

Datafiles for solvating with VMD with typical solvents different than water

spike_s1

Psf and pdb files for the S1 spike subunit of SARS-CoV-2 virus

spike_surface_electrostatics

This repository contains the spike protein and planar surface 'pqr' files to perform the calculations in PyGBE.

surfactants-coronavirus-aa

Files for the coarse-grained and all-atom simulations between SARS-CoV-2 virus and surfactants

surfactants-coronavirus-cg

tfg-joan

TFG Joan Tibau sobre ML i simulacions moleculars

tfg-maximilia-soler

TFG Maximilia Soler Grau en Fisica UAB supervisat per Jordi Faraudo a ICMAB-CSIC

tfg-ml-statistical-physics

TFG Joaquim Tarin Oliva Physics UAB

tfg_biofisica_adrian_gracia

Archivos utilizados para la realización de mi Trabajo de Fin de Grado en Física.

tfg_fenics_susana_merce

tfg_toha_2023

TFG project by Ariadna Toha at our group (2022/2023)

vsv-g

Interaction of VSV-G protein and heparin