Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' (doi:10.18419/darus-2104)

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Part 1: Document Description
Part 2: Study Description
Part 5: Other Study-Related Materials
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Document Description

Citation

Title:

Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Identification Number:

doi:10.18419/darus-2104

Distributor:

DaRUS

Date of Distribution:

2021-11-25

Version:

1

Bibliographic Citation:

Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/darus-2104, DaRUS, V1

Study Description

Citation

Title:

Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Identification Number:

doi:10.18419/darus-2104

Authoring Entity:

Markthaler, Daniel (Universität Stuttgart)

Hansen, Niels (Universität Stuttgart)

Grant Number:

EXC 2075 - 390740016

Distributor:

DaRUS

Access Authority:

Hansen, Niels

Depositor:

Markthaler, Daniel

Date of Deposit:

2021-11-05

Holdings Information:

https://doi.org/10.18419/darus-2104

Study Scope

Keywords:

Chemistry, Physics, Molecular Dynamics Simulation, Free Energy, Potential of Mean Force

Abstract:

This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and double decoupling simulations.

Methodology and Processing

Sources Statement

Data Access

Other Study Description Materials

Related Publications

Citation

Title:

D. Markthaler, N. Hansen, Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B. In: Data in Brief (2021), 107618

Identification Number:

10.1016/j.dib.2021.107618

Bibliographic Citation:

D. Markthaler, N. Hansen, Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B. In: Data in Brief (2021), 107618

Other Study-Related Materials

Label:

DoubleDecoupling.tar.gz

Text:

Contains simulation data (in-/output, scripts) from alchemical double decoupling

Notes:

application/x-gzip

Other Study-Related Materials

Label:

UmbrellaSampling.tar.gz

Text:

Contains simulation data (in-/output, scripts) from Umbrella Sampling

Notes:

application/x-gzip