Core i7 6700

We created a VR environment, with Unity3D and C# on a Windows 10 PC (Intel Core i7-6700, 128GB RAM, NVIDIA GeForce 1080) to assist in the collection of our experimental data. In our VR environment, positioned in front of the participant is a wooden stand with three horizontal poles that are vertically spaced dynamically to be reachable based on the participant’s height (see Figure 5). Furthermore, at the opposite end of each horizontal pole is a cylindrical container and a cubic container that will be the final destination of the objects that the participants interact with during the session. Lastly, on the left side of the participant is a stack of cubes and to the right side of the user is a stack of balls. The VR environment mimics the real-world and the objects follow the laws of physics and their composite materials. The participant is allowed to move around within the environment.

The calculations and analysis were
performed either on a HP EliteDesk, with an Intel Core i7-6700 processor
with four cores and an NVIDIA GeForce GTX 1060 3GB graphics card (Molecular
docking) or on the Peregrine cluster at the University of Groningen
(Molecular Dynamics). The substructure search in the Cambridge Structural
Database (CSD) was performed on ConQuest (as of July 2021, ver 2.0.5,
Cambridge Crystallographic Data Centre). The measurements were handled
through Mercury (ver 4.3.1, Cambridge Crystallographic Data Centre)
and Excel 2019 (Microsoft). The docking calculations and the MD simulations
were carried out with Maestro (ver 12.4, Schrödinger Release
2020-2: Maestro, Schrödinger, LLC, New York, NY, 2020). Detailed
data are reported in the SI.