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Git isn’t hard to learn. Moreover, with a Git GUI such as Atlassian’s Sourcetree, and a SaaS code repository such as Bitbucket, mastery of the industry’s most powerful version control tools is within ...

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Abstract: GROMACS is one of the most popular Molecular Dynamic (MD) applications and is widely used in the field of chemical and bi-molecular system study. Similar to other MD applications, it needs ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Atomistic molecular dynamics (MD) simulations have become an indispensable tool for ...

Here, we present a set of introductory tutorials for performing MD simulations of proteins in the popular, open-source GROMACS package. Three exercises are detailed, including simulating a single ...

Atomistic molecular dynamics (MD) simulations have become an indispensable tool for investigating the structure, dynamics, and energetics of biomolecules. Continual optimization of software algorithms ...

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The study presents a valuable tool for searching molecular dynamics simulation data, making such datasets accessible for open science. The authors provide convincing evidence that it is possible to ...

During the peer-review process the editor and reviewers write an eLife assessment that summarises the significance of the findings reported in the article (on a scale ranging from landmark to useful) ...