25 skills found
microsoft / AI2BMDAI-powered ab initio biomolecular dynamics simulation
Amber-MD / CpptrajBiomolecular simulation trajectory/data analysis.
TinkerTools / TinkerTinker: Software Tools for Molecular Design
OpenBioSim / BiosimspaceAn interoperable Python framework for biomolecular simulation.
TKanX / Bio ForgeA high-performance, pure Rust toolkit for standardizing and preparing biomolecular systems (proteins & nucleic acids). It heals missing atoms, resolves protonation states, adds solvation, and unifies topologies to forge simulation-ready structures.
openpathsampling / OpenpathsamplingAn open source Python framework for transition interface and path sampling calculations.
michellab / BioSimSpaceCode and resources for the EPSRC BioSimSpace project.
OpenBioSim / SireSire Molecular Simulations Framework
TinkerTools / Tinker GpuTinker-GPU: Next Generation of Tinker with GPU Support
MolSSI / CovidMolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
Lucy-Forrest-Lab / HDXerHDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble refinement to fit a structrual ensemble to the experimental data
delemottelab / DemystifyingNo description available
sarisabban / PoseA bare metal Python library for building and manipulating protein molecular structures
evanseitz / CryoEM Synthetic GenerationSimulation of cryo-EM ensemble data from atomic models of molecules exhibiting continuous motions
bio-phys / ComplexesppCoarse-grained simulations of biomolecular complexes
Gervasiolab / Gervasio Protein DynamicsA repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
HECBioSim / HpcbenchA set of benchmarks for biomolecular simulation tools
floWneffetS / Tutorial DcTMDTutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.
CCPBioSim / CodeEntropyPython package for calculating configurational entropy from molecular dynamics simulations using the multiscale cell correlation method.
Martini-Force-Field-Initiative / Martini Force Field Initiative.github.ioWeb Portal of the Martini Force Field Initiative for coarse grained biomolecular simulations.
