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691 results for “Molecular dynamics”
Tracking conformational transitions of the gonadotropin hormone receptors in a bilayer of (SDPC) poly-unsaturated lipids from all-atom molecular dynamics simulations.
<p>In the present study, we describe the results from a computational microscopy perspective (also known as molecular dynamics simulation) at the atomistic resolution for the two gonadotropin hormone receptors, the follicle-stimulant hormone receptor and the luteinizing/chorionic gonadotropin hormone receptor, which are essential for reproduction in humans.</p>
Data from: Molecular dynamics simulation of the interaction between palmitic acid and high pressure CO2
<p>In this study, molecular dynamics simulation was used to explore the interaction characteristics of palmitic acid and CO2, and the effects of temperature and pressure on the solubility of palmitic acid in CO2 were investigated. In the range of 293K-353K and 5MPa-30MPa, the snapshot of palmitic acid distribution in CO2 shows that the molecular chain of palmitic acid in high-density CO2 system is more straight and more dispersed than that in low-density CO2 system. The radial distribution function further clearly shows that the solubility of palmitic acid in CO2 decreases with the increase of temperature and increases with the increase of pressure, which is consistent with the fatty acid solubility data reported in the literature and the setting rules of supercritical CO2 extraction process conditions. As the temperature decreases and the pressure increases, the interaction energy between palmitic acid and CO2 increases, which is conducive to overcoming the intermolecular force of palmitic acid and promoting dissolution. The solubility parameters of palmitic acid and CO2 can better reflect the trend of palmitic acid solubility changing with temperature and pressure, which can play a guiding role in the determination of process conditions and even the development of new processes.</p>
Molecular dynamics trajectory for CsPbI3
<p>This record provides a molecular dynamics trajectories for CsPbI3 generated via GPUMD using the input files included in this record. This trajectories are used in one of the examples that demonstrate the functionality of the <a href="https://dynasor.materialsmodeling.org">dynasor package</a>.</p>
Molecular dynamics results of the complex 3CLpro active site with compound 5
<p>Molecular dynamics results of the complex 3CLpro active site with compound <strong>5</strong>. The protein structure is shown in gray and the compound <strong>5</strong> is shown in orange.</p>
Molecular dynamics results of the complex PLpro compound 5.
<p>Molecular dynamics results of the complex PLpro with compound 5. The protein structure is shown in gray, the BL2loop is shown in yellow and the compound 5 is shown in blue.</p>
MD data for the article "Structure comparison of beta amyloid peptide Aβ 1-42 isoforms. Molecular dynamics modeling" by Anna P. Tolstova, Alexander A. Makarov, Alexei A. Adzhubei.
<p>There are CMD and REMD trajectories for Aβ isoforms discussed in the paper together with final coordinate files for these trajectories. The resulting dataset of modeled structures includes wild type Aβ42, isoD7, pS8, D7H and H6R-Aβ42, and wild type Aβ16, isoD7, pS8, D7H and H6R-Aβ16.</p>
Molecular dynamics trajectories related to manuscript: SARS-CoV-2 nsp3 and nsp4 are minimal constituents of a pore spanning replication organelle
<p>This dataset contains two folders, each with sequentially numbers coordinates files for all-atom molecular dynamics trajectories related to the manuscript "SARS-CoV-2 nsp3 and nsp4 are minimal constituents of a pore spanning replication organelle" by Zimmermann et al. Each folder contains PDB and PSF files specifying the components of each system depicted in Fig. S10 of that manuscript as well as 200 sequentially named DCD files, each containing 5 nanoseconds of a 1 microsecond trajectory.</p>
Molecular Dynamics Simulation Dataset for "Hydrophobic Mismatch Drives Self-Organization of Designer Proteins into Synthetic Membranes"
<p>This repository contains molecular dynamics (MD) simulation data from the study on the self-organization of designer proteins in synthetic membranes. The data includes simulations for different single lipid compositions (DOPC, DPPC, DYPC) denoted as [lipid]-PL* where PL stands for the different TMD constructs. Multi component simulation are named accordingly. The repository provides initial (eqi.gro) and final (prod.gro) coordinates for each simulation. The 'cmd' file in each directory outlines the assembly process of each simulation, and the 'mdp' folder contains all input files for the simulations. </p>
tetramethylammonium chloride molecular dynamics simulations
<p>Simulation data used for the publication: "Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics".</p> <p>Gromacs FFMD simulations:</p> <ul> <li>center-bead</li> <li>center-N</li> <li>charmm</li> <li>lowCHdipole</li> <li>neopentane_plumed</li> <li>surface-H</li> </ul> <p>AIMD simulation:</p> <ul> <li>TMA_64H2O_AIMD_revPBED3_production_trajs</li> </ul>
Interaction Fingerprints for Molecular Dynamics Simulation of MC-LR and MC-LF with PPP1 - Data
<p>This data sets contains all data to reproduce the conclusions of the following manuscript to analyse, aggregate and visualise interaction fingerprints of Molecular Dynamics Simulation data. </p> <p>S. Jaeger-Honz, K. Klein, F. Schreiber: Systematic Analysis, Aggregation and Visualisation of Interaction Fingerprints for Molecular Dynamics Simulation Data, Journal of Cheminformatics 16 (28), 2024, https://doi.org/10.1186/s13321-024-00822-3.</p> <p>The scripts and libraries necessary to rerun the analysis are published under the following DOI: 10.5281/zenodo.10424417</p> <p> </p>
Data from: Molecular docking and dynamics studies to identify novel active compounds targeting potential breast cancer receptor proteins from an indigenous herb Euphorbia thymifolia Linn
<p>Breast cancer has become most prevalent disease and their incidence has doubled in Indian scenario. Targeted therapy with the novel compounds derived from plants could be the promising approach for the development of drugs. <em>Euphorbia thymifolia</em> L is a widely growing tropical herb which has been reported for its various ethnopharmacological properties, including anticancer properties. The aim of the present study was to identify the active phytocompounds present in the methanolic extract using an <em>I</em><em>n-silico</em> approach. The methanolic extract of <em>E. thymifolia</em> (ME.ET) was subjected to GC-MS analysis and the identified compounds were docked with potential protein targets implicated in breast cancer such as ERK1, AKT, EGFR/HER2, ER, MELK, PLK1, PTK6. Compounds with good docking score were further subjected to dynamics study to understand the protein ligand binding stability, ligand pathway calculation, molecular mechanics energies combined with Poisson-Boltzmann (MM/PBSA) calculation using Schrodinger suite. Out of 219 unique phytocompounds subjected to docking, two compounds namely, 3,6,9,12-tetraoxatetradecane-1,14-diyl dibenzoate (TTDB) and succinic acid, 2-(dimethylamino)ethyl 4-isopropylphenyl ester (SADPE) showed good docking score. Molecular dynamics study showed high affinity and low binding energy for TTDB with HER2, ERK1 and SADPE with ER. Hence this is the first study to identify and report active compounds from <em>E.thymifolia</em> linn. Further <em>invitro</em> and <em>invivo</em> anticancer studies can be performed to confirm these results and understand the molecular mechanism by which TTDB and SADPE exhibit anticancer activity against breast cancer.</p>
Data for "Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition"
<p>Data for "Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition".</p> <p>neutron_data.zip --> neutron data in .nxspe form. S(Q,E) calculated using the DAVE software. Includes logbook spreadsheet. </p> <p>Training_Data.xyz --> xyz file containing training data used to generate Allegro machine learning forcefield in the paper</p> <p>nh3_pimd.deploy --> Trained Allegro model to that can be used in LAMMPS and RXMD software a ML forcefield </p> <p>POSCAR_UNIT_CELL_AMMONIA --> NH3 unit cell in solid phase in POSCAR format that can be read by the VASP software used to perform the DFT simmulations.</p>
Identification of Potential IL4I1 Inhibitors through Structure-Based Virtual Screening and Molecular Dynamics Simulations, Molecular dynamics trajectory file
<p>Dataset for molecular dynamics simulations of the article: Identification of Potential IL4I1 Inhibitors through Structure-Based Virtual Screening and Molecular Dynamics Simulations.</p> <p><a href="../api/records/10473570/draft/files/First_600ns_MD.rar/content" target="_blank" rel="noopener noreferrer">First_600ns_MD.rar</a> contains the 600ns molecular dynamics simulation trajectory file of IL4I1-FAD-CIT complex using desmond.</p> <p><a href="../api/records/10473570/draft/files/Second_500ns_MD_ZL35_F963.rar/content" target="_blank" rel="noopener">Second_500ns_MD_ZL35_F963.rar </a>contains the 500ns molecular dynamics simulation trajectory file of IL4I1-FAD-ZL35 complex, which initial conformation of this part of dynamics simulation was obtained by docking the conformation of the 963rd frame from the first dynamics simulation with ZL35 through induced fit.</p> <p>script.rar include scripts and calculation methods for free energy landscape, RMSD matrix, and thermol MM/GBSA.</p>
Molecular dynamics simulation of a pentameric ligand-gated ion channel DeCLIC
<p>Molecular dynamics simulation trajectories, parameter files for a bacterial pentameric ligand-gated ion channel DeCLIC, in the system with 150mM CaCl2 or NaCl2.</p>
Influence of Molecular Hydrogen on Bulk and Interfacial Properties of Three Imidazolium-Based Ionic Liquids by Experiments and Molecular Dynamics Simulations
<p>Original materials including both experimental and simulation data.</p> <p>Pictures (.bmp) of pendant drop method and the surface light scattering signals (.asc).<br>Raw simulation data for the surface tension. The topology files and all the final structure files(.gro) are included for the two systems at all studied temperature and pressures.</p>
Multiple Parameter Replica Exchange Gaussian Accelerated Molecular Dynamics for Enhanced Sampling and Free Energy Calculation of Biomolecular Systems
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Kreysing_et_al_2024_molecular_dynamics_simulation_data
<p>The molecular dynamics simulation data set accompanying Kreysing et al, 2024, containing (i) representative coordinates and measurements described therein, (ii) selected simulation trajectories, and (iii) LAMMPS input files.</p>
Molecular dynamics trajectories for neuroBR
<p>The trajectories of all-atom MD simulations of neuroBR_A,B,C.</p> <p>Simulations have been performed using the CHARMM36m force field, running with the GROMACS 2022 package.</p>
Molecular dynamics simulations for "Evolutionary Dynamics of RuBisCO: Emergence of the Small Subunit and its Impact Through Time"
<p>This repository contains the molecular dynamics simulation files for the extant and ancestral RuBisCOs, presented in Amritkar2024 et. al.</p> <p>There are two separate folders, one for the regular MD simulations and the other for MD simulations with gas trajectories.</p> <p>Both folders have the simulation trajectory `.dcd` files and the `.pdb` for their corresponding protein structures.</p> <p>The trajectory files are dried, i.e. water molecules have been removed from them.</p> <p>The data encompasses over 7 extant (pdb ids: 1BWV, 3ZXW, 6FTL, 6URA, 7SNV, 8RUC, 9RUB) and 8 ancestral (Anc-I/I', Anc-I', Anc-I, Anc-IAB, Anc-ICD, Anc-IA, Anc-IB, Anc-I-without-RbcS) RuBisCO complexes.</p> <p>This study performed three types of simulations: with water molecules (labeled as exp01), with water + CO2 molecules (labeled as exp02), and with water + O2 molecules (labeled as exp04).</p> <p>There are two replicates for the exp01 simulations and the simulation length for each is 250 ns.</p> <p>The <em>exp02</em> and <em>exp04</em> files are not present for the RbcS-less (Anc-I/I', Anc-I', Anc-I-without_RbcS, 6URA, and 9RUB) RuBisCOs. The simulation length for the gas simulations is 75 ns and one replicate.</p> <p>Each file is named "<em>RuBisCO-system"</em>."<em>simulation-type</em>".md"replicate-number".dry."<em>pdb or dcd</em>".</p> <p>The files are named with respect to each RuBisCO-id in small (No caps). Anc-I/I' is represented as "anciip" and Anc-I' is represented as "ancip".</p>
Harnessing Pore Size in COF Membranes: A Concentration Gradient-Driven Molecular Dynamics (CGD-MD) Study on Enhanced H₂/CH₄ Separation
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