Results for “molecular-dynamics”
9 skills
k-dense-ai Rowan
Run cloud-native molecular modeling and drug-design workflows including pKa prediction, docking, molecular dynamics, and protein-ligand cofolding via a Python API.
30.2k
k-dense-ai Molecular Dynamics
Run and analyze molecular dynamics simulations with OpenMM and MDAnalysis. Set up protein/small molecule systems, define force fields, run energy minimization and production MD, analyze trajectories (RMSD, RMSF, contact maps, free energy surfaces).
30.2k · bundle
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neuralblitz Biophysics
Applies physical principles to model biological systems, including protein folding, membrane transport, molecular forces, and neural signaling.
1
neuralblitz Cell Biology
Explains cell structure, organelles, signaling pathways, and cell cycle regulation for biology study and research.
1
k-dense-ai Diffdock
Predict 3D binding poses of small molecule ligands to protein targets using diffusion-based molecular docking, supporting single complexes, batch processing, and virtual screening.
30.2k · bundle
neuralblitz Cell
Explains cellular structures, membrane transport, energetics, signaling, and division, connecting molecular events to organismal function.
1
k-dense-ai Pytdc
Access AI-ready drug discovery datasets and benchmarks from Therapeutics Data Commons, covering ADME, toxicity, drug-target interactions, and molecular generation with standardized splits and evaluation metrics.
30.2k · bundle
k-dense-ai Torchdrug
Build and train graph neural networks for drug discovery, protein modeling, and molecular science using PyTorch-native tools.
30.2k · bundle
k-dense-ai Tamarind
Run computational biology tools for protein structure prediction, design, docking, and molecular dynamics on managed cloud GPUs via REST API or MCP server.
30.2k · bundle