3D-Lab: a collaborative web-based platform for molecular modeling.

AIM: The use of 3D information has shown impact in numerous applications in drug design. However, it is often under-utilized and traditionally limited to specialists. We want to change that, and present an approach making 3D information and molecular modeling accessible and easy-to-use 'for the people'. METHODOLOGY/RESULTS: A user-friendly and collaborative web-based platform (3D-Lab) for 3D modeling, including a blazingly fast virtual screening capability, was developed. 3D-Lab provides an interface to automatic molecular modeling, like conformer generation, ligand alignments, molecular dockings and simple quantum chemistry protocols. 3D-Lab is designed to be modular, and to facilitate sharing of 3D-information to promote interactions between drug designers. Recent enhancements to our open-source virtual reality tool Molecular Rift are described. CONCLUSION: The integrated drug-design platform allows drug designers to instantaneously access 3D information and readily apply advanced and automated 3D molecular modeling tasks, with the aim to improve decision-making in drug design projects.

Ultra-low power hydrogen sensing based on a palladium-coated nanomechanical beam resonator.

Hydrogen sensing is essential to ensure safety in near-future zero-emission fuel cell powered vehicles. Here, we present a novel hydrogen sensor based on the resonant frequency change of a nanoelectromechanical clamped-clamped beam. The beam is coated with a Pd layer, which expands in the presence of H(2), therefore generating a stress build-up that causes the frequency of the device to drop. The devices are able to detect H(2) concentrations below 0.5% within 1 s of the onset of the exposure using only a few hundreds of pW of power, matching the industry requirements for H(2) safety sensors. In addition, we investigate the strongly detrimental effect that relative humidity (RH) has on the Pd responsivity to H(2), showing that the response is almost nullified at about 70% RH. As a remedy for this intrinsic limitation, we applied a mild heating current through the beam, generating a few µW of power, whereby the responsivity of the sensors is fully restored and the chemo-mechanical process is accelerated, significantly decreasing response times. The sensors are fabricated using standard processes, facilitating their eventual mass-production.