esguerra

esguerra's Stars

• biocryst/biozernike

  Protein structure descriptors and alignment based on 3D Zernike moments.

  Language:Java3412

• nicocvn/emDNA

  Energy minimization software for DNA/proteins complexes by the Olson lab at Rutgers

  Language:C++51

• rinikerlab/restraintmaker

  Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation technique with coordinate-based particles). It can be used on a script layer or as an interactive plugin for PyMol. Features are different selection modes and Optimizers to distribute restraints.

  Language:Python174

• bioexcel/biobb_md

  Biobb_md is the Biobb module collection to perform molecular dynamics simulations.

  Language:Python73

• bioexcel/biobb

  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.

  Language:Python558

• haulek/CompPhysics

  Computational Physics codes

  Language:Jupyter Notebook6216

• CDK-R/cdkr

  Integrating R and the CDK

  Language:R4227

• mmcolombia/mmcolombia.github.io

  Webpage Modelamiento Molecular Colombia

  Language:CSS14

• bioexcel/pymdsetup

  Language:Python91

• dspoel/remd-temperature-generator

  Temperature generator for Replica Exchange MD simulations

  Language:PHP2716

• dspoel/soup

  Language:TeX24

• ribokit/RiboDraw

  Semiautomated layout of RNA tertiary structure diagrams

  Language:Promela84

• molstar/viewer-docs

  Documentation for the Mol* Viewer

  329

• samuelflores/MMB

  MMB (MacroMolecule Builder)

  Language:C++75

• nostrumbiodiscovery/AdaptivePELE

  AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

  Language:Python2

• NBDsoftware/frag_pele

  FrAG, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space

  Language:Python1

• nostrumbiodiscovery/pele_platform

  Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]

  Language:Python913

• wasserman-group/Papers

  Language:Jupyter Notebook1

• wasserman-group/pdft

  Fragment based calculations for density functional theory

  Language:Python11

• martimunicoy/peleffy

  The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

  Language:Python128

• ParmEd/ParmEd

  Parameter/topology editor and molecular simulator

  Language:Python403149

• ugovaretto/molekel

  molekel

  Language:C++81

• ksmeeks0001/django-serve-shiny

  A Django app to pass dynamic content to R-Shiny applications

  Language:Python155

• dacase/OMM_Amoeba_Scripts

  Set of scripts for setting up, minimizing, and running AMOEBA simulations entirely with OpenMM

  Language:Python21

• mojaie/MolecularGraph.jl

  Graph-based molecule modeling toolkit for cheminformatics

  Language:Julia20429

• jieter/django-tables2

  django-tables2 - An app for creating HTML tables

  Language:Python1.9k428

• getcontacts/flareplot

  Visualizing temporal networks

  Language:Python41

• getcontacts/getcontacts

  Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation

  Language:Python10341

• molstar/molstar

  A comprehensive macromolecular library

  Language:TypeScript689160

• grafana/grafana

  The open and composable observability and data visualization platform. Visualize metrics, logs, and traces from multiple sources like Prometheus, Loki, Elasticsearch, InfluxDB, Postgres and many more.

  Language:TypeScript65.9k12.3k