Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model
- Jannis Born
- Tien Huynh
- et al.
- 2022
- ACS Spring 2022
Poster
Publications
3553 results for Materials Discovery
3 + 3 makes the ring
- Diego Peña
- Leo Gross
- 2022
- Nat. Synth.
PaperSignatures of sluggish dynamics and local structural ordering during ice nucleation
- Fausto Martelli
- Jeremy Palmer
- 2022
- The Journal of Chemical Physics
PaperSimulating supercritical carbon dioxide flow and trapping in microscopic rock pore networks
- Mathias Steiner
- Jaione Tirapu Azpiroz
- et al.
- 2022
- APS March Meeting 2022
Short paperThe role of partial charges in data-driven analytics of gas adsorption simulations
- Binquan Luan
- Rodrigo Neumann Barros Ferreira
- et al.
- 2022
- APS March Meeting 2022
Short paperCurrent state of Embedding techniques for Quantum Computing
- Barbara Jones
- 2022
- APS March Meeting 2022
Conference paperComputational Design and Validation of Polymer Membranes with high CO2 Permeability
- Hsianghan Hsu
- Ronaldo Giro
- et al.
- 2022
- APS March Meeting 2022
Conference paperSingle-mode emission from a topological lattice with distributed gain and dielectric medium
- M. Scherrer
- Seonyeong Kim
- et al.
- 2022
- OFC 2022
Conference paperPrediction of CO2 Adsorption in Nano-Pores with Graph Neural Networks
- GUOJING CONG
- Anshul Gupta
- et al.
- 2022
- AAAI 2022
Workshop paperAdvanced optical on-chip analysis of fluid flow for applications in carbon dioxide trapping
- Jaione Tirapu-Azpiroz
- Matheus Esteves Ferreira
- et al.
- 2022
- SPIE BiOS 2022
Conference paper