PDB Ligand Conformational Energies Calculated Quantum-Mechanically.
Markus SitzmannIwona E. WeidlichIgor V. FilippovChenzhong LiaoMegan L. PeachWolf-Dietrich IhlenfeldtRajeshri G. KarkiYulia V. BorodinaRaul E. CachauMarc C. NicklausPublished in: J. Chem. Inf. Model. (2012)
Keyphrases
- low energy
- protein structure
- drug design
- markov random field
- quantum computation
- graph cuts
- energy function
- secondary structure
- neural network
- protein structure prediction
- protein folding
- coarse grained
- quantum computing
- energy minimization
- quantum inspired
- higher order
- experimentally determined
- lookup table
- theorem prover
- fine grained
- image quality
- pairwise