Transferability of conformational dependent charges from protein simulations

Starting-Condition Dependence of Order Parameters Derived from Molecular Dynamics Simulations

(2010) Samuel Genheden et al.   Journal of Chemical Theory and Computation

Protein Flexibility and Conformational Entropy in Ligand Design Targeting the Carbohydrate Recognition Domain of Galectin-3

(2010) Carl Diehl et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3

(2009) Carl Diehl et al.   JOURNAL OF BIOMOLECULAR NMR

Developing Polarized Protein-Specific Charges for Protein Dynamics: MD Free Energy Calculation of pKa Shifts for Asp26/Asp20 in Thioredoxin

(2008) Changge Ji et al.   BIOPHYSICAL JOURNAL

Conformational dependence of charges in protein simulations

(2008) Pär Söderhjelm et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

An improved method to predict the entropy term with the MM/PBSA approach

(2008) Jacob Kongsted et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN