Trending repositories for topic molecular-dynamics
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A deep learning package for many-body potential energy representation and molecular dynamics
OpenMM is a toolkit for molecular simulation using high performance GPU code.
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
SchNetPack - Deep Neural Networks for Atomistic Systems
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A deep learning package for many-body potential energy representation and molecular dynamics
OpenMM is a toolkit for molecular simulation using high performance GPU code.
SchNetPack - Deep Neural Networks for Atomistic Systems
MDAnalysis is a Python library to analyze molecular dynamics simulations.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
SchNetPack - Deep Neural Networks for Atomistic Systems
A simple and fast python library to handle the data generated from molecular dynamics simulations
A deep learning package for many-body potential energy representation and molecular dynamics
Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Collective variables library for molecular simulation and analysis programs
A simple and fast python library to handle the data generated from molecular dynamics simulations
Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Collective variables library for molecular simulation and analysis programs
MDAnalysis is a Python library to analyze molecular dynamics simulations.
SchNetPack - Deep Neural Networks for Atomistic Systems
OpenMM is a toolkit for molecular simulation using high performance GPU code.
A deep learning package for many-body potential energy representation and molecular dynamics
A deep learning package for many-body potential energy representation and molecular dynamics
MDAnalysis is a Python library to analyze molecular dynamics simulations.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
A curated list of Python packages related to chemistry
NequIP is a code for building E(3)-equivariant interatomic potentials
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.
Interaction Fingerprints for protein-ligand complexes and more
Collective variables library for molecular simulation and analysis programs
A simple and fast python library to handle the data generated from molecular dynamics simulations
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
pyiron - an integrated development environment (IDE) for computational materials science.
SchNetPack - Deep Neural Networks for Atomistic Systems
List of protein (enzymes and PPIs) conformations and molecular dynamics using generative artificial intelligence and deep learning
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or ...
A simple and fast python library to handle the data generated from molecular dynamics simulations
List of protein (enzymes and PPIs) conformations and molecular dynamics using generative artificial intelligence and deep learning
Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.
Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the University of Milano, originally inspired by https://github.com/pb3lab/i...
Collective variables library for molecular simulation and analysis programs
An interoperable Python framework for biomolecular simulation.
Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization
Interaction Fingerprints for protein-ligand complexes and more
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
List of protein (enzymes and PPIs) conformations and molecular dynamics using generative artificial intelligence and deep learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
A deep learning package for many-body potential energy representation and molecular dynamics
OpenMM is a toolkit for molecular simulation using high performance GPU code.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A curated list of Python packages related to chemistry
NequIP is a code for building E(3)-equivariant interatomic potentials
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
SchNetPack - Deep Neural Networks for Atomistic Systems
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
An open library for the analysis of molecular dynamics trajectories
Interaction Fingerprints for protein-ligand complexes and more
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
A simple and fast python library to handle the data generated from molecular dynamics simulations
This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the University of Milano, originally inspired by https://github.com/pb3lab/i...
An interoperable Python framework for biomolecular simulation.
A Python package for estimating diffusion properties from molecular dynamics simulations.
List of protein (enzymes and PPIs) conformations and molecular dynamics using generative artificial intelligence and deep learning
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
LAMMPS tutorials for both beginners and advanced users
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
A Python library and command line interface for automated free energy calculations
RadonPy is a Python library to automate physical property calculations for polymer informatics.