Two Phase Approach

In our efforts to improve data management procedures for Molecular Dynamics (MD) simulations, we suggest a two-phase strategy that focuses on enhancing replication package organization and promoting open access to research data.

Phase 1: Best Practices for Application Sets.

In the initial phase of our approach, we focus on developing best practices for managing replication packages. The primary objective is to establish robust standards for data management while ensuring research integrity. During this phase, replication data is centrally stored, undergoes quality control, and is digitally watermarked. Although the central storage is not public, interested peers can request access to the data on a per-request basis. This phase emphasizes transparent storage of published data and aims to foster knowledge management, prevent data loss, and save time in the future through the development of best practices.

Phase 2 – Open Access:

The second part of our strategy involves implementing the requirement for open access into practice. Information will be made accessible via an open portal, within certain bounds. This online store can be maintained by the community, by a third party, or by an institute. It will have a searchable interface for user convenience. The storage environment interfaced with the portal guarantees the security of replication packages. An interface between the portal and storage environment will enable access to the data via citeable and persistent identifiers. Prior to putting this system into place or selecting it, a clear set of requirements will be established to guarantee its efficacy and functionality.