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Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of Freedom., , and . Journal of Computational Chemistry, 16 (3): 311-327 (1995)How to pick a winning team: approaches towards the selection of computationally derived protein structures for ensemble-based virtual screening., , , and . J. Cheminformatics, 5 (S-1): 7 (2013)FDS: Flexible ligand and receptor docking with a continuum solvent model and soft-core energy function., , and . Journal of Computational Chemistry, 24 (13): 1637-1656 (2003)e-Malaria: the schools Malaria project., , , , , and . Concurrency and Computation: Practice and Experience, 20 (3): 225-238 (2008)Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations., and . Journal of Computer-Aided Molecular Design, 24 (8): 639-658 (2010)Bringing Chemical Data onto the Semantic Web., , , , , and . Journal of Chemical Information and Modeling, 46 (3): 939-952 (2006)The Semantic Grid and chemistry: Experiences with CombeChem., , , , , and . J. Web Semant., 4 (2): 84-101 (2006)CombeChem: A Case Study in Provenance and Annotation Using the Semantic Web., , , , , and . IPAW, volume 4145 of Lecture Notes in Computer Science, page 270-277. Springer, (2006)All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5., and . Journal of Computer-Aided Molecular Design, 30 (11): 969-976 (2016)A review of protein-small molecule docking methods., , and . Journal of Computer-Aided Molecular Design, 16 (3): 151-166 (2002)