• Organization: National Institute of Standards and Technology
• Updated: 2022-09-21 00:00:00

Parameters, input scripts, and molecular dynamics simulation results corresponding to the simulations performed for the paper "Entropy Scaling for Viscosity for Molecular Models of Molten Salts"...

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• Organization: National Institute of Standards and Technology
• Updated: 2017-11-02

The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo and...

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• Organization: National Institute of Standards and Technology
• Updated: 2017-09-01 00:00:00

The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of systems and from various simulation techniques. The data...

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• Organization: National Institute of Standards and Technology
• Updated: 2016-02-25 00:00:00

This repository provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and...

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• Organization: U.S. Department of Health & Human Services
• Updated: 2025-09-06

Background This work represents an extensive MD simulation / water-dynamics studies on a series of complexes of inhibitors (leupeptin, E-64, E-64-C, ZPACK) and plant cysteine proteases...

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