A fragment-based approach to the SAMPL3 Challenge

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKaValues

(2011) Chresten R. Søndergaard et al.   Journal of Chemical Theory and Computation

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Diverse Fragment Clustering and Water Exclusion Identify Protein Hot Spots

(2011) John L. Kulp et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Compound Design by Fragment-Linking

(2011) Osamu Ichihara et al.   Molecular Informatics

Tether influence on the binding properties of tRNALys3 ligands designed by a fragment-based approach

(2010) Roba Moumné et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Impact of linker strain and flexibility in the design of a fragment-based inhibitor

(2009) Suhman Chung et al.   Nature Chemical Biology

A Universal Approach to Solvation Modeling

(2008) Christopher J. Cramer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Very fast prediction and rationalization of pKa values for protein-ligand complexes

(2008) Delphine C. Bas et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Conformational memories with variable bond angles

(2007) Robert M. Whitnell et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY