A primer on statistical mechanics for biochemists
☆48Sep 5, 2022Updated 4 years ago
Alternatives and similar repositories for statmech-for-biochemists
Users that are interested in statmech-for-biochemists are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Claude (and Codex) for Research: Beyond the Chatbot☆17Oct 14, 2026Updated 2 weeks ago
- JS/HTML5 webapp for setting up custom GPU-accelerated OpenMM molecular dynamics simulations.☆12Nov 14, 2017Updated 8 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆84Sep 5, 2024Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 6 years ago
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆33Jan 17, 2018Updated 8 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆13Feb 20, 2024Updated 2 years ago
- ☆10Jul 3, 2023Updated 3 years ago
- A conda-smithy repository for ambertools.☆13Jul 15, 2026Updated 3 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 8 months ago
- Using neural networks for enhanced sampling in computational biophysics☆16Aug 17, 2017Updated 9 years ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 7 years ago
- manifold metric and correction techniques for (Bayesian) GPLVM from GPy☆12Mar 1, 2020Updated 6 years ago
- Implementation of corrections for diffusion coefficients in membrane simulations.☆11Aug 2, 2022Updated 4 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆94May 28, 2026Updated 5 months ago
- 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.
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Aug 3, 2024Updated 2 years ago
- Code for the results of the Paper:☆21May 17, 2018Updated 8 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Winter is coming...☆15Jan 23, 2019Updated 7 years ago
- Toolkit for open antiviral drug discovery by the Choderalab (formerly ASAP)☆16Oct 5, 2026Updated 3 weeks ago
- Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in h…☆11Mar 25, 2025Updated last year
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Jul 31, 2026Updated 2 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- Analyse Nucleic Acids Structure and Simulations with baRNAba☆59Mar 20, 2024Updated 2 years ago
- 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.
- A typo correction and word prediction borrowed from Android, made for Python, Linux, Mac, Windows ...☆17Nov 21, 2019Updated 6 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆119Dec 29, 2018Updated 7 years ago
- A primer on software development best practices for computational chemistry☆279Dec 5, 2022Updated 3 years ago
- OpenMM testbed for constant-pH methodologies.☆26Sep 20, 2021Updated 5 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 6 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- A collections of scripts for working molecular dynamics simulations☆48Jun 1, 2026Updated 4 months ago
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆52Aug 26, 2017Updated 9 years ago
- An open source Python framework for transition interface and path sampling calculations.☆118Jun 6, 2026Updated 4 months ago
- 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.
- Best Practices article intended for LiveCoMS☆42Mar 26, 2026Updated 7 months ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 5 years ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆13Mar 31, 2026Updated 6 months ago
- Reads Gromacs EDR file to populate a pandas dataframe☆34Oct 12, 2025Updated last year
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆12Oct 8, 2021Updated 5 years ago
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Dec 8, 2016Updated 9 years ago