Tutorial to build AMBER compatable protein+lipid systems
☆17Apr 19, 2017Updated 9 years ago
Alternatives and similar repositories for AMBER-Maestro-lipid-tutorial
Users that are interested in AMBER-Maestro-lipid-tutorial are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆77Aug 11, 2023Updated 3 years ago
- ☆16Dec 24, 2016Updated 9 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆16May 1, 2023Updated 3 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 7 months ago
- 好的CADD教程,资源总结☆26Apr 8, 2024Updated 2 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Apr 24, 2024Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- ☆77Aug 13, 2026Updated 2 months ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Feb 11, 2021Updated 5 years ago
- ☆101Feb 24, 2025Updated last year
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆20Jun 3, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆36Jun 9, 2026Updated 4 months ago
- For the purpose of post progressing of MD carried by gromacs☆24Jul 2, 2025Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Mar 25, 2024Updated 2 years ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆23Jul 23, 2024Updated 2 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆29Oct 21, 2026Updated 2 weeks ago
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆13Jan 26, 2022Updated 4 years ago
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 2021Updated 4 years ago
- Reference implementation of the COBDock algorithm.☆10Jul 9, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆13Dec 1, 2025Updated 11 months ago
- ☆41Nov 2, 2024Updated 2 years ago
- ☆54Jan 17, 2026Updated 9 months ago
- Few-shot machine learning for low-data drug discovery.☆20Jun 24, 2022Updated 4 years ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆86Jul 6, 2026Updated 4 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 3 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆98Mar 2, 2023Updated 3 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆215Sep 22, 2023Updated 3 years ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆22Feb 11, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 6 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 8 months ago
- C++ implementation of the Diffusion Map, with Python bindings☆10Aug 22, 2017Updated 9 years ago
- Computation of the drug-target relative residence times from RAMD simulations☆23Aug 29, 2024Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆31Oct 16, 2023Updated 3 years ago
- GPU accelerated free-energy perturbation engine☆14Updated this week