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Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation., and . J. Comput. Chem., 25 (12): 1449-1462 (2004)pICalculax: Improved Prediction of Isoelectric Point for Modified Peptides., , and . J. Chem. Inf. Model., 57 (8): 1723-1727 (August 2017)General atomic and molecular electronic structure system., , , , , , , , , and 3 other author(s). J. Comput. Chem., 14 (11): 1347-1363 (1993)PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure., , , , , , , , , and 7 other author(s). J. Comput. Chem., 34 (19): 1697-1705 (2013)Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa's., , , , and . Journal of Chemical Information and Modeling, 54 (8): 2200-2213 (2014)Intraprotein electrostatics derived from first principles: Divide-and-conquer approaches for QM/MM calculations., , and . J. Comput. Chem., 24 (16): 1971-1979 (2003)Building a BioChemformatics Database., , and . J. Chem. Inf. Model., 48 (12): 2404-2413 (2008)PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations., , , , , , and . Nucleic Acids Res., 35 (Web-Server-Issue): 522-525 (2007)Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets., , , and . J. Cheminformatics, 15 (1): 121 (December 2023)Application driven software for chemistry., , and . EIT, page 361-366. IEEE, (2008)