akalpokas

PhD student @michellab - Developing FEP protocols for drug discovery.

Edinburgh

Pinned Repositories

akalpokas
00
biosimspace
An interoperable Python framework for biomolecular simulation.
Language:Python00
biosimspace_tutorials
A tutorials suite for BioSimSpace.
Language:Jupyter Notebook00
sire
Sire Molecular Simulations Framework
Language:C++00
somd2
SOMD2 molecular dynamics for free energy calculations
Language:Python00
somd2_examples
00
biosimspace
An interoperable Python framework for biomolecular simulation.
Language:Python71 6 12911
biosimspace_tutorials
A tutorials suite for BioSimSpace.
Language:Jupyter Notebook14 6 165
somd2
SOMD2 molecular dynamics for free energy calculations
Language:Python6 6 162
somd2_examples
1 4 01

akalpokas's Repositories

akalpokas/akalpokas
00
akalpokas/biosimspace
An interoperable Python framework for biomolecular simulation.
Language:Python00
akalpokas/biosimspace_tutorials
A tutorials suite for BioSimSpace.
Language:Jupyter Notebook00
akalpokas/sire
Sire Molecular Simulations Framework
Language:C++00
akalpokas/somd2
SOMD2 molecular dynamics for free energy calculations
Language:Python00
akalpokas/somd2_examples
00