Search Data.gov
Found 70 dataset(s) matching "molecular simulation".
-
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"...
-
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...
-
Datasets included in the entry are Results from the US Environmental Protection Agency Sequence Alignment to Predict Across Species Susceptibility (SeqAPASS) tool and from the molecular modeling...
-
This is a python package to perform thermodynamic extrapolation andinterpolation of observables calculated from molecular simulations. This allowsfor more efficient use of simulation data for...
-
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...
-
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....
-
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....
-
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....
-
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...
-
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...
-
A python package to analyze ``lnPi`` data from Transition Matrix Monte Carlo(TMMC) simulation. The main output from TMMC simulations, ``lnPi``, provides a means to calculate a host of...
-
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...
-
To understand the molecular mechanisms affected by spaceflight it is essential to achieve high quality sample preservation on-orbit for downstream gene expression analysis. However sample...
-
To understand the molecular mechanisms affected by spaceflight it is essential to achieve high quality sample preservation on-orbit for downstream gene expression analysis. However sample...
-
The purpose of the present study was to evaluate damage in brain and eye in a ground-based model for spaceflight which includes prolonged unloading and low-dose radiation. Low-dose/Low-dose-rate...
-
The purpose of the present study was to evaluate damage in brain and eye in a ground-based model for spaceflight which includes prolonged unloading and low-dose radiation. Low-dose/Low-dose-rate...
-
Description included in the dataset. This dataset is associated with the following publication: DeMarini, D., S. Warren, K. Lavrich, A. Flen, J. Aurell, B. Mitchell, D. Greenwell, B. Preston, J....
-
Initial configurations from equilibration needed to reproduce simulation results
-
Version 10 is the current version of the data set. Older versions will no longer be available and are superseded by Version 10. The Orbiting Carbon Observatory -3 (OCO-3) was deployed to the...
