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Found 59 dataset(s) matching "molecular dynamics".
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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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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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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...
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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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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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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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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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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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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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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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Initial configurations from equilibration needed to reproduce simulation results
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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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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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Age plays a major role in tumor incidence and is an important consideration when modeling the carcinogenesis process or estimating cancer risks. Epidemiological data show that from adolescence...
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Though the primary sources of organic matter to soil are plant inputs, the role of microorganisms as mediators of soil organic carbon preservation is increasingly recognized in the context of...
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The functional genomic response of developing embryonic submandibular glands to NF-kappaB inhibition
Background The proper balance between epithelial cell proliferation, quiescence, and apoptosis during development is mediated by the specific temporal and spatial appearance of...
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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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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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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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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...
