Patrick G. Blachly

Measuring the successes and deficiencies of constant pH molecular dynamics: A blind prediction study

Sarah Williams, Patrick G. Blachly, J. Andrew McCammon · Proteins Structure Function and Bioinformatics · 2011 · 44 citations · Full text

Engineering, Structural Bioinformatics, Biomolecular Structure Prediction +20

Conformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation Equilibria

M. Olivia Kim, Patrick G. Blachly, J. Andrew McCammon · PLoS Computational Biology · 2015 · 40 citations · Full text

Conformational Dynamics, Protein Assembly, Binding Free Energies +19

Protocols Utilizing Constant pH Molecular Dynamics to Compute pH-Dependent Binding Free Energies

M. Olivia Kim, Patrick G. Blachly, Joseph W. Kaus et al. · The Journal of Physical Chemistry B · 2014 · 39 citations · Full text

Exploring the Influence of the Protein Environment on Metal-Binding Pharmacophores

D.P. Martin, Patrick G. Blachly, J. Andrew McCammon et al. · Journal of Medicinal Chemistry · 2014 · 31 citations · Full text

Molecular Docking, Methyl Group, Medicinal Chemistry +15

Broken-Symmetry DFT Computations for the Reaction Pathway of IspH, an Iron–Sulfur Enzyme in Pathogenic Bacteria

Patrick G. Blachly, Gregory M. Sandala, Debra Ann Giammona et al. · Inorganic Chemistry · 2015 · 26 citations · Full text