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GitHub - choderalab/yank-examples: Examples for use of …

Included Examples. All example files are in the examples folder. Binding for a series of binders and non-binders generated from SMILES strings (requires OpenEye Toolkits) phenol/ - Hydration free energy of phenol molecule in water for both implicit and explicit solvents. freesolv/ - Hydration free energy of a subset of the FreeSolv database.

Github.com

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Getyank.org ᐅ Learn more about Getyank

Getyank.org resolves to the IPv4 address 52.217.40.147. In what country are Getyank.org servers located in? Getyank.org has servers located in the United States .

Ipaddress.com

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GitHub - choderalab/yank: An open, extensible Python …

YANK. An open, extensible Python framework for GPU-accelerated alchemical free energy calculations. Documentation. Documentation, tutorials, and best practices can be found at …

Github.com

DA: 10 PA: 16 MOZ Rank: 28

Code — Chodera lab // MSKCC

We contribute to the development of the GPU-accelerated OpenMM molecular modeling package, one of the fastest platforms for molecular simulation. A useful library layer of high-quality …

Choderalab.org

DA: 18 PA: 5 MOZ Rank: 26

Open Source Molecular Modeling

Here we maintain an updateable catalog of open source molecular modeling software, initially taken from our paper. Eventually we will deploy a less monolithic document with additional …

Opensourcemolecularmodeling.github.io

DA: 37 PA: 37 MOZ Rank: 42

Introduction to BLUES — blues 0.2.5 documentation

Coupling MD simulations with random NCMC moves for enhanced sampling of ligand binding modes via BLUES¶. BLUES is an approach that combines molecular dynamics simulations …

Mobleylab-blues.readthedocs.io

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OpenMM 7: Rapid development of high performance …

OpenMM is a molecular dynamics simulation toolkit with a unique focus on extensibility. It allows users to easily add new features, including forces with novel functional …

Journals.plos.org

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Molecular Dynamics tutorial Documentation - Read the Docs

Molecular Dynamics tutorial Documentation, Release 0.0.1 Status Last modiﬁed Apr 20, 2017 Molecular dynamics tutorial presenting posibilities given by vanila python and open source …

Md-how-to.readthedocs.io

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CADD-药物设计的研究步骤 - 课题组新闻 - 汕头大学医学院东庚课 …

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BRIDGE: An Open Platform for Reproducible High-Throughput …

S-1 Supporting Information S. BRIDGE: An Open Platform for Reproducible High-Throughput Free Energy Simulations Tharindu Senapathi 1, Miroslav Suruzhon 2, Christopher B. Barnett , …

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OpenMM 7: Rapid development of high performance algorithms …

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Open source molecular modeling - ScienceDirect

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Temperature artifacts in protein structures bias ligand-binding ...

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Temperature artifacts in protein structures bias ligand-binding …

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