24 results on '"Wolfgang Wenzel"'
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2. Local Electronic Charge Transfer in the Helical Induction of Cis-Transoid Poly(4-carboxyphenyl)acetylene by Chiral Amines.
3. Interpretable delta-learning of GW quasiparticle energies from GGA-DFT.
4. Analyzing dynamical disorder for charge transport in organic semiconductors via machine learning.
5. Multiscale Simulation of Organic Electronics Via Smart Scheduling of Quantum Mechanics Computations.
6. Multiparticle moves in acceptance rate optimized monte carlo.
7. Effective Parallelization of Non-bonded Interactions Kernel for Virtual Screening on GPUs.
8. Implementation of an effective non-bonded interactions kernel for biomolecular simulations on the Cell processor.
9. SLIM: An improved generalized Born implicit membrane model.
10. Massively Parallel All Atom Protein Folding in a Single Day.
11. Increasing Diversity in In-silico Screening with Target Flexibility.
12. High Throughput in-silico Screening against Flexible Protein Receptors.
13. Protein Structure Prediction with Stochastic Optimization Methods: Folding and Misfolding the Villin Headpiece.
14. Modeling disordered morphologies in organic semiconductors.
15. Modeling loop backbone flexibility in receptor-ligand docking simulations.
16. SIMONA 1.0: An efficient and versatile framework for stochastic simulations of molecular and nanoscale systems.
17. Performance assessment of different constraining potentials in computational structure prediction for disulfide-bridged proteins.
18. Derivatives of molecular surface area and volume: Simple and exact analytical formulas.
19. All-atom de novo protein folding with a scalable evolutionary algorithm.
20. Fluctuation analysis and accuracy of a large-scale in silico screen.
21. Benchmarking the POEM@HOME Network for Protein Structure Prediction.
22. A Pipeline Pilot based SOAP implementation of FlexScreen for High-Throughput Virtual Screening.
23. The parallel implementation of configuration-selecting multireference configuration interaction method.
24. High throughput in-silico screening against flexible protein receptors.
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