NAMDTheoretical and Computational Biophysics Group
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alvaBuilderAlvascience
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Related Products
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About
NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. Based on Charm++ parallel objects, it scales from desktop and laptop computers to high-end parallel platforms, hundreds of cores for typical simulations, and beyond 500,000 cores for the largest simulations. NAMD is built for researchers who need to simulate large molecular systems efficiently while preserving compatibility with widely used molecular modeling workflows. It uses the popular molecular graphics program VMD for simulation setup and trajectory analysis, and it is file-compatible with AMBER, CHARMM, and X-PLOR. It is designed to support biomolecular simulations involving proteins, membranes, nucleic acids, solvents, ions, and other molecular systems where atomic interactions and time-dependent motion need to be studied in detail.
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About
alvaBuilder is a no-code de novo molecular design software for generating novel chemical structures that satisfy user-defined structural, physicochemical, and modeling constraints. It enables the creation of new molecules starting from scratch or by evolving existing structures using fragment-based and rule-driven approaches.
alvaBuilder integrates seamlessly with QSAR/QSPR workflows, allowing users to guide molecule generation using predictive models, descriptor ranges, and property targets. The software supports medicinal chemistry, lead optimization, and virtual screening tasks by efficiently exploring chemical space while maintaining chemical feasibility and interpretability.
alvaBuilder is designed for research and industrial applications where transparent, controllable, and reproducible molecular generation is required.
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Platforms Supported
Windows
Mac
Linux
Cloud
On-Premises
iPhone
iPad
Android
Chromebook
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Platforms Supported
Windows
Mac
Linux
Cloud
On-Premises
iPhone
iPad
Android
Chromebook
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Audience
Biophysicists, structural biologists, and molecular simulation researchers requiring a biomolecular simulation tool for desktops, clusters, GPUs, and supercomputers
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Audience
Medicinal chemists, computational chemists, cheminformaticians, and data scientists working on de novo molecular design, lead optimization, QSAR/QSPR modeling, and virtual compound generation.
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Support
Phone Support
24/7 Live Support
Online
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Support
Phone Support
24/7 Live Support
Online
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API
Offers API
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API
Offers API
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Screenshots and Videos |
Screenshots and Videos |
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Pricing
Free
Free Version
Free Trial
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Pricing
No information available.
Free Version
Free Trial
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Reviews/
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Reviews/
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Training
Documentation
Webinars
Live Online
In Person
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Training
Documentation
Webinars
Live Online
In Person
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Company InformationTheoretical and Computational Biophysics Group
Founded: 2006
United States
www.ks.uiuc.edu/Research//namd/
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Company InformationAlvascience
Founded: 2018
Italy
www.alvascience.com
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Integrations
alvaDesc
alvaModel
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