cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17171/2-2-176-2
title: St. Peter in the Vatican
title: No. 60 l

description: Image of St. Peter in the Vatican, second portal from north (No. 60 l)
description: Ancient Columns
DOI: 10.17171/2-2-176-3
title: St. Peter in the Vatican
title: No. 60 l

description: Image of St. Peter in the Vatican, second portal from north (No. 60 l)
description: Ancient Columns
DOI: 10.17171/2-2-176-4
title: St. Peter in the Vatican
title: No. 60 l

description: Image of St. Peter in the Vatican, second portal from north (No. 60 l)
description: Ancient Columns
DOI: 10.4225/09/5964187f3b994
title: larc - Least Angle Regression Companion
DOI: 10.17171/2-2-176-5
title: St. Peter in the Vatican
title: No. 60 l

description: Image of St. Peter in the Vatican, second portal from north (No. 60 l)
description: Ancient Columns
DOI: 10.17171/2-2-176-6
title: St. Peter in the Vatican
title: No. 60 l

description: Image of St. Peter in the Vatican, second portal from north (No. 60 l)
description: Ancient Columns
DOI: 10.17171/2-2-176-7
title: St. Peter in the Vatican
title: No. 60 l

description: Image of St. Peter in the Vatican, second portal from north (No. 60 l)
description: Ancient Columns
DOI: 10.17171/2-2-177-1
title: 3D model of St. Peter in the Vatican
title: No. 60 l

description: 3D model  of St. Peter in the Vatican, second portal from north, southern column (No. 60 rl
description: Ancient Columns
DOI: 10.17171/2-2-177-2
title: 3D model of St. Peter in the Vatican
title: No. 60 l

description: 3D model  of St. Peter in the Vatican, second portal from north, southern column (No. 60 rl
description: Ancient Columns
DOI: 10.17171/2-2-178-1
title: 3D model of St. Peter in the Vatican
title: No. 60 r

description: 3D model  of St. Peter in the Vatican, second portal from north, northern column (No. 60 r)
description: Ancient Columns
DOI: 10.17171/2-2-178-2
title: 3D model of St. Peter in the Vatican
title: No. 60 r

description: 3D model  of St. Peter in the Vatican, second portal from north, northern column (No. 60 r)
description: Ancient Columns
DOI: 10.17171/2-2-179-1
title: St. Peter in the Vatican
title: No. 59 l

description: Image of St. Peter in the Vatican, third portal from north (No. 59 l)
description: Ancient Columns
DOI: 10.17171/2-2-179-2
title: St. Peter in the Vatican
title: No. 59 l

description: Image of St. Peter in the Vatican, third portal from north (No. 59 l)
description: Ancient Columns
DOI: 10.17171/2-2-179-3
title: St. Peter in the Vatican
title: No. 59 l

description: Image of St. Peter in the Vatican, third portal from north (No. 59 l)
description: Ancient Columns
DOI: 10.17171/2-2-179-4
title: St. Peter in the Vatican
title: No. 59 l

description: Image of St. Peter in the Vatican, third portal from north (No. 59 l)
description: Ancient Columns
DOI: 10.17171/2-2-179-5
title: St. Peter in the Vatican
title: No. 59 l

description: Image of St. Peter in the Vatican, third portal from north (No. 59 l)
description: Ancient Columns
DOI: 10.17171/2-2-179-6
title: St. Peter in the Vatican
title: No. 59 l

description: Image of St. Peter in the Vatican, third portal from north (No. 59 l)
description: Ancient Columns
DOI: 10.17171/2-2-179-7
title: St. Peter in the Vatican
title: No. 59 l

description: Image of St. Peter in the Vatican, third portal from north (No. 59 l)
description: Ancient Columns
DOI: 10.17171/2-2-179-8
title: St. Peter in the Vatican
title: No. 59 l

description: Image of St. Peter in the Vatican, third portal from north (No. 59 l)
description: Ancient Columns
DOI: 10.17171/2-2-180-1
title: 3D model of St. Peter in the Vatican
title: No. 59 l

description: 3D model  of St. Peter in the Vatican, third portal from north, southern column ((No. 59 l)
description: Ancient Columns
DOI: 10.17171/2-2-180-2
title: 3D model of St. Peter in the Vatican
title: No. 59 l

description: 3D model  of St. Peter in the Vatican, third portal from north, southern column ((No. 59 l)
description: Ancient Columns
DOI: 10.17171/2-2-181-1
title: 3D model of St. Peter in the Vatican
title: No. 59 r

description: 3D model  of St. Peter in the Vatican, third portal from north, northern column (No. 59 r)
description: Ancient Columns
DOI: 10.17171/2-2-181-2
title: 3D model of St. Peter in the Vatican
title: No. 59 r

description: 3D model  of St. Peter in the Vatican, third portal from north, northern column (No. 59 r)
description: Ancient Columns
DOI: 10.17171/2-2-182-1
title: St. Peter in the Vatican
title: No. 36 r

description: Image of St. Peter in the Vatican, first column west of the monument to St. Pius X. (No. 36 r)
description: Ancient Columns
DOI: 10.17171/2-2-182-2
title: St. Peter in the Vatican
title: No. 36 r

description: Image of St. Peter in the Vatican, first column west of the monument to St. Pius X. (No. 36 r)
description: Ancient Columns
DOI: 10.4225/23/59642f9526896
title: Critical factors driving Aphanomyces root disease in clover revealed and explained
DOI: 10.5281/zenodo.825796
title: Supporting Data Of Measuring Viscosity With Nonlinear Self-Excited Microcantilevers

description: Supporting data of the publication Measuring viscosity with nonlinear self-excited microcantilevers
DOI: 10.5281/zenodo.825797
title: Supporting Data Of Measuring Viscosity With Nonlinear Self-Excited Microcantilevers

description: Supporting data of the publication Measuring viscosity with nonlinear self-excited microcantilevers
DOI: 10.17171/2-2-182-3
title: St. Peter in the Vatican
title: No. 36 r

description: Image of St. Peter in the Vatican, first column west of the monument to St. Pius X. (No. 36 r)
description: Ancient Columns
DOI: 10.17171/2-2-182-4
title: St. Peter in the Vatican
title: No. 36 r

description: Image of St. Peter in the Vatican, first column west of the monument to St. Pius X. (No. 36 r)
description: Ancient Columns
DOI: 10.17171/2-2-182-5
title: St. Peter in the Vatican
title: No. 36 r

description: Image of St. Peter in the Vatican, first column west of the monument to St. Pius X. (No. 36 r)
description: Ancient Columns
DOI: 10.17171/2-2-182-6
title: St. Peter in the Vatican
title: No. 36 r

description: Image of St. Peter in the Vatican, first column west of the monument to St. Pius X. (No. 36 r)
description: Ancient Columns
DOI: 10.17171/2-2-182-7
title: St. Peter in the Vatican
title: No. 36 r

description: Image of St. Peter in the Vatican, first column west of the monument to St. Pius X. (No. 36 r)
description: Ancient Columns
DOI: 10.17171/2-2-183-1
title: 3D model of St. Peter in the Vatican
title: No. 36 r

description: 3D model  of St. Peter in the Vatican, first column west of the monument to St. Pius X. (No. 36 r)
description: Ancient Columns
DOI: 10.17171/2-2-184-1
title: St. Peter in the Vatican
title: Aedicula No. 7

description: Image of St. Peter in the Vatican, Aedicula No. 7
description: Ancient Columns
DOI: 10.5439/1368538
title: ARM: ARM Aerial Facility (AAF) Condensation Particle Counter via Isokinetic Inlet

description: ARM Aerial Facility (AAF) Condensation Particle Counter via Isokinetic Inlet
DOI: 10.6073/pasta/6e69036588a3b161593ad320a2e900fd
title: Macroalgae Production in Florida Bay (FCE), South Florida from May 2007 to Present
DOI: 10.17171/2-2-184-2
title: St. Peter in the Vatican
title: Aedicula No. 7

description: Image of St. Peter in the Vatican, Aedicula No. 7
description: Ancient Columns
DOI: 10.17171/2-2-184-3
title: St. Peter in the Vatican
title: Aedicula No. 7

description: Image of St. Peter in the Vatican, Aedicula No. 7
description: Ancient Columns
DOI: 10.17171/2-2-184-4
title: St. Peter in the Vatican
title: Aedicula No. 7

description: Image of St. Peter in the Vatican, Aedicula No. 7
description: Ancient Columns
DOI: 10.17171/2-2-184-5
title: St. Peter in the Vatican
title: Aedicula No. 7

description: Image of St. Peter in the Vatican, Aedicula No. 7
description: Ancient Columns
DOI: 10.17171/2-2-184-6
title: St. Peter in the Vatican
title: Aedicula No. 7

description: Image of St. Peter in the Vatican, Aedicula No. 7
description: Ancient Columns
DOI: 10.17171/2-2-184-7
title: St. Peter in the Vatican
title: Aedicula No. 7

description: Image of St. Peter in the Vatican, Aedicula No. 7
description: Ancient Columns
DOI: 10.17171/2-2-184-8
title: St. Peter in the Vatican
title: Aedicula No. 7

description: Image of St. Peter in the Vatican, Aedicula No. 7
description: Ancient Columns
DOI: 10.17171/2-2-185-1
title: 3D model of St. Peter in the Vatican
title: Aedicula No. 7, left column

description: 3D model  of St. Peter in the Vatican, south side, Aedicula No. 7, left column
description: Ancient Columns
DOI: 10.17171/2-2-186-1
title: 3D model of St. Peter in the Vatican
title: Aedicula No. 7, right column

description: 3D model  of St. Peter in the Vatican, Aedicula No. 7, right column
description: Ancient Columns
DOI: 10.17171/2-2-187-1
title: St. Peter in the Vatican
title: Aedicula No. 8

description: Image of St. Peter in the Vatican, Aedicula No. 8
description: Ancient Columns
DOI: 10.17171/2-2-187-2
title: St. Peter in the Vatican
title: Aedicula No. 8

description: Image of St. Peter in the Vatican, Aedicula No. 8
description: Ancient Columns
DOI: 10.17171/2-2-187-3
title: St. Peter in the Vatican
title: Aedicula No. 8

description: Image of St. Peter in the Vatican, Aedicula No. 8
description: Ancient Columns
DOI: 10.17171/2-2-187-4
title: St. Peter in the Vatican
title: Aedicula No. 8

description: Image of St. Peter in the Vatican, Aedicula No. 8
description: Ancient Columns
DOI: 10.17171/2-2-187-5
title: St. Peter in the Vatican
title: Aedicula No. 8

description: Image of St. Peter in the Vatican, Aedicula No. 8
description: Ancient Columns
DOI: 10.17171/2-2-187-6
title: St. Peter in the Vatican
title: Aedicula No. 8

description: Image of St. Peter in the Vatican, Aedicula No. 8
description: Ancient Columns
DOI: 10.5281/zenodo.825016
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Seeding Simulations

description: Simulation files (Gromacs 4.6.7 format) for the "Seeding" simulations in Ref. [1].

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-checkpoint files (.cpt)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.5281/zenodo.825017
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Seeding Simulations

description: Simulation files (Gromacs 4.6.7 format) for the "Seeding" simulations in Ref. [1].

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-checkpoint files (.cpt)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.5281/zenodo.825040
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Gathering Simulations

description: Simulation files (Gromacs 4.6.7 format) for the "Gathering" simulations in Ref. [1].

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-checkpoint files (.cpt)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.17171/2-2-188-1
title: 3D model of St. Peter in the Vatican
title: Aedicula No. 8, left column

description: 3D model  of St. Peter in the Vatican, Aedicula No. 8, left column
description: Ancient Columns
DOI: 10.17171/2-2-188-2
title: 3D model of St. Peter in the Vatican
title: Aedicula No. 8, left column

description: 3D model  of St. Peter in the Vatican, Aedicula No. 8, left column
description: Ancient Columns
DOI: 10.17171/2-2-189-1
title: 3D model of St. Peter in the Vatican
title: Aedicula No. 8, right column

description: 3D model  of St. Peter in the Vatican, Aedicula No. 8, right column
description: Ancient Columns
DOI: 10.17171/2-2-189-2
title: 3D model of St. Peter in the Vatican
title: Aedicula No. 8, right column

description: 3D model  of St. Peter in the Vatican, Aedicula No. 8, right column
description: Ancient Columns
DOI: 10.17171/2-2-190-1
title: St. Peter in the Vatican
title: Aedicula No. 9

description: Image of St. Peter in the Vatican, Aedicula No. 9
description: Ancient Columns
DOI: 10.5281/zenodo.825039
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Gathering Simulations

description: Simulation files (Gromacs 4.6.7 format) for the "Gathering" simulations in Ref. [1].

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-checkpoint files (.cpt)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.5281/zenodo.825047
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Strong E-Field Simulations

description: Simulation files (Gromacs 4.6.7 format) for the "E-field strong" simulations in Ref. [1]. There are four different systems ("Crystallographic A-form", "Crystallographic B-form", "Parallel", "Upright") with 20 replica simulations in each (marked with "_1" etc.).

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-checkpoint files (.cpt)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.5281/zenodo.825048
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Strong E-Field Simulations

description: Simulation files (Gromacs 4.6.7 format) for the "E-field strong" simulations in Ref. [1]. There are four different systems ("Crystallographic A-form", "Crystallographic B-form", "Parallel", "Upright") with 20 replica simulations in each (marked with "_1" etc.).

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-checkpoint files (.cpt)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.5281/zenodo.825063
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Clustering Simulations

description: Simulation files (Gromacs 4.6.7 format) for the "Clustering" simulations in Ref. [1]. There are two replicas marked with "_1" and "_2".

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-checkpoint files (.cpt)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.5281/zenodo.825064
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Clustering Simulations

description: Simulation files (Gromacs 4.6.7 format) for the "Clustering" simulations in Ref. [1]. There are two replicas marked with "_1" and "_2".

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-checkpoint files (.cpt)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.5281/zenodo.825330
title: Database Including Meta Data And R Script For Bachelor Thesis Biology On Ground Beetles As Bioindicator 2017

description: Database including meta data and R script for bachelor thesis biology on ground beetles as bioindicator 2017
DOI: 10.17171/2-2-190-2
title: St. Peter in the Vatican
title: Aedicula No. 9

description: Image of St. Peter in the Vatican, Aedicula No. 9
description: Ancient Columns
DOI: 10.17171/2-2-190-3
title: St. Peter in the Vatican
title: Aedicula No. 9

description: Image of St. Peter in the Vatican, Aedicula No. 9
description: Ancient Columns
DOI: 10.17171/2-2-190-4
title: St. Peter in the Vatican
title: Aedicula No. 9

description: Image of St. Peter in the Vatican, Aedicula No. 9
description: Ancient Columns
DOI: 10.17171/2-2-190-5
title: St. Peter in the Vatican
title: Aedicula No. 9

description: Image of St. Peter in the Vatican, Aedicula No. 9
description: Ancient Columns
DOI: 10.17171/2-2-191-1
title: 3D model of St. Peter in the Vatican
title: Aedicula No. 9, left column

description: 3D model  of St. Peter in the Vatican, Aedicula No. 9, left column
description: Ancient Columns
DOI: 10.5281/zenodo.825115
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Unbound Simulations, Set 1

description: Simulation files (Gromacs 4.6.7 format) for the "Unbound" simulations in Ref. [1]. There are three replicas marked with "_1" , "_2", and "_3".

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-checkpoint files (.cpt)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.5281/zenodo.825116
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Unbound Simulations, Set 1

description: Simulation files (Gromacs 4.6.7 format) for the "Unbound" simulations in Ref. [1]. There are three replicas marked with "_1" , "_2", and "_3".

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-checkpoint files (.cpt)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.5281/zenodo.825121
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Unbound Simulations, Set 2

description: Simulation files (Gromacs 4.6.7 format) for the "Unbound" simulations in Ref. [1]. There are two replicas marked with "_4"  and "_5".

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-checkpoint files (.cpt)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.5281/zenodo.825122
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Unbound Simulations, Set 2

description: Simulation files (Gromacs 4.6.7 format) for the "Unbound" simulations in Ref. [1]. There are two replicas marked with "_4"  and "_5".

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-checkpoint files (.cpt)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.5281/zenodo.825185
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Umbrella Sampling Data, Crystallographic Mode

description: Simulation files (Gromacs 4.6.7 format) for the "Free Energy" simulations of crystallographic mode in Ref. [1]. 

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

'pullx' ('and pullx2' files, which contain data from the last 80ns) are used to constuct the free energy profile. Command for building the free energy profile is included in 'wham.sh'

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.17171/2-2-191-2
title: 3D model of St. Peter in the Vatican
title: Aedicula No. 9, left column

description: 3D model  of St. Peter in the Vatican, Aedicula No. 9, left column
description: Ancient Columns
DOI: 10.17171/2-2-192-1
title: 3D model of St. Peter in the Vatican
title: Aedicula No. 9, right column

description: 3D model  of St. Peter in the Vatican, Aedicula No. 9, right column
description: Ancient Columns
DOI: 10.17171/2-2-192-2
title: 3D model of St. Peter in the Vatican
title: Aedicula No. 9, right column

description: 3D model  of St. Peter in the Vatican, Aedicula No. 9, right column
description: Ancient Columns
DOI: 10.17171/2-2-193-1
title: St. Peter in the Vatican
title: Aedicula No. 31

description: Image of St. Peter in the Vatican, Aedicula No. 31
description: Ancient Columns
DOI: 10.17171/2-2-193-2
title: St. Peter in the Vatican
title: Aedicula No. 31

description: Image of St. Peter in the Vatican, Aedicula No. 31
description: Ancient Columns
DOI: 10.17171/2-2-193-3
title: St. Peter in the Vatican
title: Aedicula No. 31

description: Image of St. Peter in the Vatican, Aedicula No. 31
description: Ancient Columns
DOI: 10.17171/2-2-193-4
title: St. Peter in the Vatican
title: Aedicula No. 31

description: Image of St. Peter in the Vatican, Aedicula No. 31
description: Ancient Columns
DOI: 10.5281/zenodo.825184
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Umbrella Sampling Data, Crystallographic Mode

description: Simulation files (Gromacs 4.6.7 format) for the "Free Energy" simulations of crystallographic mode in Ref. [1]. 

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

'pullx' ('and pullx2' files, which contain data from the last 80ns) are used to constuct the free energy profile. Command for building the free energy profile is included in 'wham.sh'

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
DOI: 10.5281/zenodo.825192
title: Atomistic Fingerprint Of Hyaluronan-Cd44 Binding: Umbrella Sampling Data, Parallel Mode

description: Simulation files (Gromacs 4.6.7 format) for the "Free Energy" simulations of parallel mode in Ref. [1]. 

Files include:

-trajectories (.xtc) that are saved every 100ps <br>
-initial structures (.gro), <br>
-run input files (.tpr)<br>
-simulation parameter files (.mdp)<br>
-system topology file (.top)<br>
-topology files included in the system topology file (.itp)

'pullx' ('and pullx2' files, which contain data from the last 80ns) are used to constuct the free energy profile. Command for building the free energy profile is included in 'wham.sh'

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)