Maryam Farajpour MojdehiHow to find out in a molecular dynamics simulation with the GROMACS package whether atoms or amino…Introduction:5d ago5d ago
Igwebuike VeeTutorial: Homology Modelling Using Swiss ModelSWISS-MODEL is an automated protein structure homology-modelling server, widely used to predict 3D protein structures from an amino acid…Sep 7Sep 7
Gaugarin OliverHow AI Has Supercharged Molecular Simulation and Molecular DynamicsArtificial intelligence has proven invaluable across many applications in countless industries. But, one of the most promising areas in…Sep 4Sep 4
Melbourne Centre for Data ScienceinKERNEL-MCDSAn encounter with molecular dynamicsWhen I first encountered deep learning (DL), I was amazed by its ability to handle diverse tasks like playing games, generating videos, and…Aug 28Aug 28
Angela KinScience My DataHow To Get Started With Analysing Your Simulation DataWhen I conducted my first molecular dynamics (MD) simulation as a first year PhD candidate, I was super excited! But the next thing I…Aug 22Aug 22
Afnan MostafaMolecular Dynamics: NVE, NVT, and NPT.If you have ever used any molecular dynamics (MD) code to simulate any physical property of any system, then you know how naive yet…Aug 16Aug 16
Mykola ProtopopovComputational screening combined with well-tempered metadynamics simulations identifies potential…Type-II transmembrane serine proteases (TMPRSS2) are multifunctional proteases implicated in various diseases, including viral infections…Jul 29Jul 29
Don Robert StimpsoninTowards Data ScienceUnveiling Metadynamics: A Beginner’s Guide to Mastering PLUMED (Part 1 of 3)Unlock the power of metadynamics with PLUMED! Explore free energy landscapes and master molecular dynamics with my beginner-friendly guide.Jun 22Jun 22
Minoo SciTechinBioinformaticsDeciphering LAMMPS Output Files: A Comprehensive GuideLAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a powerful molecular dynamics simulator used for modeling particles…Jun 20Jun 20
