Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling.
J. Comput. Chem., 2014
Efficient parameterization of torsional terms for force fields.
J. Comput. Chem., 2014
Efficient optimization of van der Waals parameters from bulk properties.
J. Comput. Chem., 2013
Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in Cytochrome <i>c</i> Peroxidase.
J. Chem. Inf. Model., 2011
Empirical prediction of protein p<i>K</i><sub>a</sub>values with residue mutation.
J. Comput. Chem., 2011