• Organization: National Institute of Standards and Technology
• Updated: 2022-05-22 00:00:00

Data associated with figures in Optics Letters 2022 publication "A dual chirped-pulse electro-optical frequency comb method for simultaneous molecular spectroscopy and dynamics studies: Formic...

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• 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: 2023-08-01 00:00:00

This code and example files were used to run the self-consistent field theory parameterization in the publication "Predicting the toughness of compatibilized polymer blends" by Robert J. S....

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• Organization: National Institute of Standards and Technology
• Updated: 2021-10-18 00:00:00

These data and the coarse-grain force-field parameters were used to produce publication (1) "Structure-dilute property relationships of comb-like macromolecules in a good solvent" by Robert J. S....

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• Organization: National Institute of Standards and Technology
• Updated: 2023-10-18 00:00:00

Conventional molecular dynamics (MD) simulations using the GPU-enabled CUDA version of the pmemd executable (pmemd.cuda) in AMBER were applied to explore the structure and dymanics of MAPK, ERK2....

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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: 2020-05-27 00:00:00

Initial configurations from equilibration needed to reproduce simulation results

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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: Department of Energy
• Updated: 2024-12-18T17:36:27Z

Three archives are provided here comprising the development of a CHARMM36-compatible lignin forcefield suitable for use in biomolecular simulations. One archive parameters.zip contains the output...

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• Organization: National Institute of Standards and Technology
• Updated: 2024-11-21 00:00:00

The parsers featured in this module are constructed to parse LAMMPS output files, (i.e., dump files), containing data for given potential energy values (an approximation of the Hamiltonian),...

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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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• Organization: National Aeronautics and Space Administration
• Updated: 2025-08-21

To reveal outcomes of microgravity on molecular processes within the cellular environment we have employed a mass-spectrometry based proteomics approach. Proteomics analysis based on mass...

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

Background Of the animals typically used to study fertilization-induced calcium dynamics, none is as accessible to genetics and molecular biology as the model organism Caenorhabditis...

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• Organization: National Institute of Standards and Technology
• Updated: 2021-04-23 00:00:00

As monoclonal antibodies have become a vital resource in medicine, knowledge of their complex molecular structures has increased in importance. Thousands of Fab and Fc fragments are described in...

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• Organization: Department of the Interior
• Updated: 2025-03-06T09:02:08Z

The Reclamation Ecological Research Laboratory (Eco Lab) provides expertise in field sampling, analytical microscopy, and molecular methods for the detection and identification of threatened and...

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• Organization: Department of the Interior
• Updated: 2021-07-13T00:00:00Z

This data set includes: (1) allele sizes of 11 previously published microsatellites (Kenkel and others, 2013; Shearer and Coffroth, 2004) for 39 individuals of mustard hill coral, Porites...

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

Background Three types of molecular motors play an important role in the organization, dynamics and transport processes associated with the cytoskeleton. The myosin family of molecular...

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• Organization: National Aeronautics and Space Administration
• Updated: 2026-02-10

The APERO project proposes a mechanistic approach to the biological carbon pump (export of surface biogenic carbon production and fate in the water column -200/2000m). APERO aims to reduce the gap...

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• Organization: National Aeronautics and Space Administration
• Updated: 2026-02-10

Daily Aerosol Index (AI) data from Earth Probe (EP) Total Ozone Mapping Spectrometer (TOMS) for the period of August 12-September 25, 2000 were processed and provided by the Atmospheric Chemistry...

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