Patrick G. Blachly, Ph.D.

Affiliations: 
2014 Chemistry University of California, San Diego, La Jolla, CA 
Area:
Molecular Chemistry, Biochemistry
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"Patrick Blachly"

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J. Andrew McCammon grad student 2014 UCSD
 (Multiscale modeling of metalloproteins and protonation equilibria in biomolecular systems.)
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Publications

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Kim MO, Blachly PG, McCammon JA. (2015) Conformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation Equilibria. Plos Computational Biology. 11: e1004341
Blachly PG, Sandala GM, Giammona DA, et al. (2015) Broken-Symmetry DFT Computations for the Reaction Pathway of IspH, an Iron-Sulfur Enzyme in Pathogenic Bacteria. Inorganic Chemistry. 54: 6439-61
Kim MO, Blachly PG, Kaus JW, et al. (2015) Protocols utilizing constant pH molecular dynamics to compute pH-dependent binding free energies. The Journal of Physical Chemistry. B. 119: 861-72
Blachly PG, Sandala GM, Giammona DA, et al. (2014) Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition. Journal of Chemical Theory and Computation. 10: 3871-3884
Martin DP, Blachly PG, McCammon JA, et al. (2014) Exploring the influence of the protein environment on metal-binding pharmacophores. Journal of Medicinal Chemistry. 57: 7126-35
Martin DP, Blachly PG, Marts AR, et al. (2014) 'Unconventional' coordination chemistry by metal chelating fragments in a metalloprotein active site. Journal of the American Chemical Society. 136: 5400-6
Blachly PG, de Oliveira CA, Williams SL, et al. (2013) Utilizing a dynamical description of IspH to aid in the development of novel antimicrobial drugs. Plos Computational Biology. 9: e1003395
Williams SL, Blachly PG, McCammon JA. (2011) Measuring the successes and deficiencies of constant pH molecular dynamics: a blind prediction study. Proteins. 79: 3381-8
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