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10 results for “molecular dynamics parameters”
Molecular dynamics derived side chain order parameters for Asp, Glu, Asn, and Gln residues in ribonucleases H, and molecular dynamics trajectories for E. coli ribonuclease H
<p>This dataset contains tab-delimited text files reporting the complete calculated S2 side chain order parameters for carboxyl- and carbonyl-containing residues (Asp, Glu, Asn, Gln) in all RNase H homologs studied, as well as complete simulation trajectory data for the E. coli apo, site A, and site B simulations described in the text. We hope that easy access to the complete trajectory data for the experimentally best-characterized homolog will facilitate future comparison between simulation and experiments.</p> <p>order_parameters_magnesium.dat contains the calculated S2 side chain order parameters for carboxyl- and carbonyl-containing residues in each of the three E. coli trajectories supplied in this dataset. These data are sufficient to reproduce Figure 6.</p> <p>2RN2.apo.pdb, 2RN2.MG.siteA.pdb, and 2RN2.MG.siteB.pdb define the equilibrated structure from which the E. coli apo, site A, and site B trajectories were initiated. All protein atoms, including hydrogens, are included, as well as Mg ions. Explicit waters and chloride counterions have been removed.</p> <p>2RN2.apo.dcd, 2RN2.MG.siteA.dcd, and 2RN2.MG.siteB.dcd contain 100ns trajectories initiated from the starting structures in the corresponding pdb files. Frames were written every 4.5ps. Trajectories have been aligned to the initial structure of the apo trajectory to facilitate visualization.</p> <p>The remaining *.S2.CO.dat files contain the calculated S2 side chain order parameters for all apo RNases H simulated in this study. Each file is named for the PDB ID of its corresponding structure (see Table 1). These data are sufficient to reproduce Figure 8 (which reports on only the conserved active-site residues).</p>
Reinforcing Tunnel Network Exploration in Proteins using Gaussian Accelerated Molecular Dynamics (parameters, trajectories)
<ul> <li>00_LinB-Wt.tar.gz - LinB-Wt simulation files:</li> </ul> <p> 1.cMD(Classical MD simulation):<br> <br> 1. Stripped parameter file *.parm7.<br> 2. Simulation file after removing ions and water and merging last 5us of production run in amber *.nc format.<br> <br> <br> 2.GaMD(Gaussian Accelerated MD simulation): <br> <br> 1. Stripped parameter file *.parm7.<br> 2. Simulation file after removing ions and water and merging last 5us of production run in amber *.nc format.</p> <ul> <li>01_LinB-Open.tar.gz - LinB Open mutant simulation files:</li> </ul> <p> 1.cMD(Classical MD simulation):<br> <br> 1. Stripped parameter file *.parm7. <br> 2. Simulation file after removing ions and water and merging last 5us of production run in amber *.nc format.<br> <br> <br> 2.GaMD(Gaussian Accelerated MD simulation): <br> 1. Stripped parameter file *.parm7.<br> 2. Simulation file after removing ions and water and merging last 5us of production run in amber *.nc format.</p> <ul> <li>02_LinB-Closed.tar.gz - LinB Closed mutant simulation files:</li> </ul> <p> 1.cMD(Classical MD simulation):<br> 1. Stripped parameter file *.parm7.<br> 2. Simulation file after removing ions and water and merging last 5us of production run in amber *.nc format.<br> <br> <br> 2.GaMD(Gaussian Accelerated MD simulation): <br> 1. Stripped parameter file *.parm7.<br> 2. Simulation file after removing ions and water and merging last 5us of production run in amber *.nc format.</p>
Developing and Benchmarking Sulfate and Sulfamate Force Field Parameters via Ab Initio Molecular Dynamics Simulations to Accurately Model Glycosaminoglycan Electrostatic Interactions
<p>To cite and for more details: Riopedre-Fernandez et al. <em>J. Chem. Inf. Model.</em> <strong>2024</strong>, 64 (18), 7122–7134. DOI: <a href="https://doi.org/10.1021/acs.jcim.4c00981">https://doi.org/10.1021/acs.jcim.4c00981</a></p> <p>The dataset includes molecular dynamics simulations of sulfated saccharides and their sulfated analogs in the presence of calcium cations in aqueous solution. Several force field parameter sets were compared (CHARMM36, GLYCAM06, AMOEBA, Drude) and new have been developed (prosECCo75 and GLYCAM-ECC75).</p> <p>The uploaded files contain the following simulation input files or/and simulation trajectories:</p> <p>1) Sulfated_Molecules_Umbrella_Sampling_AIMD: Umbrella sampling ab initio molecular dynamics simulations of calcium-methylsufate and calcium N-methylsulfamate ion pairs in water.</p> <p>2) Sulfated_Molecules_Umbrella_Sampling_FFMD: Umbrella sampling force field molecular dynamics simulations of calcium-methylsufate and calcium N-methylsulfamate ion pairs in water.</p> <p>3) Sulfated_Molecules_AWH_FFMD: Accelerated weight histogram force field molecular dynamics simulations of calcium interacting with both methylsufate and N-methylsulfamate in water.</p> <p>4) Disaccharides_FFMD: Unbiased force field molecular dynamics simulations of calcium-sulfated disaccharide aqueous solutions.</p> <p>UPD. Version 2.0 has updated one of the disaccharide-containing simulations (GLYCAM06, N-sulfation) due to incorrect calcium LJ parameters in the original upload.</p>
Molecular dynamics-generated ensemble dataset of ubiquitin; for "PROTHON: A Local Order Parameter-Based Method for Efficient Comparison of Protein Ensembles"
<p>The molecular dynamics-generated ensemble dataset (229Mb zip file) for ubiquitin, used in the manuscript "PROTHON: A Local Order Parameter-Based Method for Efficient Comparison of Protein Ensembles", submitted to the Journal of Chemical Information and Modeling (JCIM). The dataset consists of 6 .dcd files, and one .pdb file. </p>
EMD data for the paper "Impact of ad-hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations"
<p>This archive contains the post-processing data obtained from EMD simulations of <strong>2,2,4-Trimethylhexane</strong> lubricant molecule under various operating conditions. The EMD simulations were performed using LAMMPS with COMPASS force field. (See manuscript and README for details.)</p>
AutoParams: An Automated Web-Based Tool To Generate Parameters for Molecular Dynamics Simulations
<p>Dataset of thirteen (13) compounds used to test the AutoParams webserver. Includes initial PDB files, generated parameters (mol2/frcmod files), and resulting AMBER-formatted MD inputs (prmtop/inpcrd). Additionally, includes 2D structure in PNG format and canonical SMILES string in .smi file format.</p>
Multiple Parameter Replica Exchange Gaussian Accelerated Molecular Dynamics for Enhanced Sampling and Free Energy Calculation of Biomolecular Systems
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Input parameters for manuscript "Understanding drug skin permeation enhancers using Molecular Dynamics Simulation"
<p>Input parameters used for Gromacs simulations in publication with title: "Understanding drug skin permeation enhancers using Molecular Dynamics Simulation"</p>
Atomistic Picture of Opening-Closing Dynamics of DNA Holliday Junction Obtained by Molecular Simulations: Simulations Topology, Coordinate, Parameters, Input and Output files
<p>The simulation data for the article: Atomistic Picture of Opening-Closing Dynamics of DNA Holliday Junction Obtained by Molecular Simulations.</p> <p>ck_metad.tar.gz: Includes the topology files, coordinates files and gromacs parameter input file (.mdp) used for WT-MetaD-HREX simulations with different c(K+), which are newly added runs for resubmission. The corresponding script files and Plumed files are in GitHub.</p> <p>eq_mini.tar.gz: Includes the parameter files required for the equilibration and minimization protocol.</p> <p>standard_md.tar.gz: Includes the topology files and coordinate files for all systems built in the article. Also include the hbfix parameters file required on the MD run, and the MD script file.</p> <p>metad.tar.gz: Includes the topology files, coordinates files and gromacs parameter input file (.mdp) used for WT-MetaD-HREX simulations. The corresponding script files and Plumed files are in GitHub.</p> <p>metad*fe*.tar.gz: Plumed HILLS files and metad.bias data used for drawing the free energy landscapes.</p> <p>ions.tar.gz: Data used for Figure.3 in the manuscript</p> <p>si_data.tar.gz: All data used for SI figures.</p>
Molecular_dynamics_input_parameter_and_output_files_NAT2
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