Pinned Repositories
BPS2022
Files for BPS2022
confid
ConfID: an analytical method for conformational characterization of small molecules using molecular dynamics trajectories
drude_petpolymer
Drude force field parameters for Polyethylene terephthalate (PET) polymer.
FF_parametrization
MD protocols for Force Field Parametrization based on organic liquids properties
gamd-openmm
Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth the potential energy surface and reduce system energy barriers. http://miao.compbio.ku.edu/GaMD/
gq_ion_binding
unpublished data
making-it-rain
Cloud-based molecular simulations for everyone
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
tupa
TUPÃ was developed to analyze electric field properties in molecular simulations
making-it-rain
Cloud-based molecular simulations for everyone
mdpoleto's Repositories
mdpoleto/tupa
TUPÃ was developed to analyze electric field properties in molecular simulations
mdpoleto/BPS2022
Files for BPS2022
mdpoleto/confid
ConfID: an analytical method for conformational characterization of small molecules using molecular dynamics trajectories
mdpoleto/drude_petpolymer
Drude force field parameters for Polyethylene terephthalate (PET) polymer.
mdpoleto/FF_parametrization
MD protocols for Force Field Parametrization based on organic liquids properties
mdpoleto/gamd-openmm
Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth the potential energy surface and reduce system energy barriers. http://miao.compbio.ku.edu/GaMD/
mdpoleto/gq_ion_binding
unpublished data
mdpoleto/making-it-rain
Cloud-based molecular simulations for everyone
mdpoleto/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
mdpoleto/mdpoleto.github.io
Personal Website
mdpoleto/membrane_analyses
A few ideas of possible analyses to use on membrane systems
mdpoleto/openmm_personal
mdpoleto/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks