Curriculum Vitae - Alex MacKerell - University of Maryland, Baltimore

165. Yu, H., Whitfield, T.W., Harder, E., Lamoureux, G., Vorobyov, I., Anisimov, V. M.,
MacKerell, A.D., Jr., and Roux, B. “Simulating Monovalent and Divalent Ions in Aqueous
Solution Using a Drude Polarizable Force Field, “Journal of Chemical Theory and
Computation, 6: 774–786, 2010, NIHMSID197625, PMC2838399
166. Baker, C., Lopes, P., Zhu, X., and MacKerell, Jr. A.D., “Accurate Calculation of Hydration
Free Energies using the CHARMM Drude Polarizable Force Field,” Journal of Chemical
Theory and Computation, 6: 1181–1198, 2010, NIHMSID184045, PMC2853947
167. Klauda, J.B., Venable, R.M., Freites, J.A., O’Connor, J.W., Tobias, D.J. Mondragon-
Ramirez, C., Igor Vorobyov, I., MacKerell, Jr., A.D., * and Pastor, R.W.* “Update of the
CHARMM all-atom additive force field for lipids: Validation on six lipid types.” Journal of
Physical Chemistry B., 114: 7830–7843, 2010, PMC2922408
168. Rais, R., Acharya, C., Tririya, G, MacKerell, Jr., A.D.,* and Polli, J.* "Molecular Switch
Controlling the Binding of Anionic Bile Acid Conjugates to hASBT," Journal of Medicinal
Chemistry, 53: 4749-4760, 2010, PMC2891776.
169. Huang, N., Kolhatkar, R., Eyobo, Y., Sorci, L, Osterman, A.L, MacKerell, Jr., A.D., and
Zhang, H., “Structures of bacterial NaMN adenylyltransferase in complex with inhibitors:
implication for structure based drug design and improvement. Journal of Medicinal
Chemistry, 53: 5229-5239, 2010, PMC2915899.
170. Wilder, P.T., Charpentier, T.H., Liriano, M.A., Gianni, K., Varney, K.M., Pozharski, E.,
Coop, A., Toth, E.A., MacKerell, Jr., A.D., Weber, D.J. “In vitro screening and structural
characterization of inhibitors of the S100B-p53 interaction,” International Journal of High
Throughput Screening. 1:109–126, 2010, PMC2995924.
171. Semenyuk, A., Darian, E., Liu, J., Majumdar, A., Cuenoud, B., Miller, P., MacKerell,Jr.,
A.D., Seidman, M. "Targeting of an interrupted Polypurine:Polypyrimidine sequence in a
Triplex forming oligonucleotide containing a novel base analog," Biochemistry, 49: 7867-
7878, 2010, PMC2935506
172. Acharya, C., Polli, J. , Coop, A. and, MacKerell, Jr., A.D., “Recent Advances in Ligand-
Based Drug Design: Relevance and Utility of the Conformationally Sampled Pharmacophore
Approach,” Current Computer-Aided Drug Design, 7:10-22, 2011, NIHMSID # 230044
173. Xibing He, X., Olgun Guvench, O., Alexander D. MacKerell Jr., A.D., and Michael L.
Klein, M.L. “Atomistic Simulation Study of Linear Alkylbenzene Sulfonates at The
Water/Air Interface,” Journal of Physical Chemistry B, 114: 9787-9794, 2010,
PMC2924668
174. Raman, P., Guvench, O., MacKerell, Jr., A.D., "CHARMM Additive All-Atom Force Field
for Glycosidic Linkages in Carbohydrates Involving Furanoses," Journal of Physical
Chemistry B, 114: 12981-12994, 2010, PMC2958709
175. West, A.L., St. John, F., Lopes, P.E.M., MacKerell, Jr., A.D., Pozharski, E. and Sarah L.J.
Michel, S.L.J., “Holo-Ni(II)HpNikR is an asymmetric tetramer containing two different
nickel binding sites,” Journal of the American Chemical Society, 132: 14447-14456, 2010,
PMC2958704
176. Venable, R.M., Hatcher, E., Guvench, O, MacKerell, Jr., A.D., and Pastor, R.W.
“Comparing Simulated and Experimental Translation and Rotation Constants: Range of
Validity for Viscosity Scaling” Journal of Physical Chemistry B, 114: 12501–12507, 2010,
NIHMSID #272317
177. Rais, R., Acharya, C., MacKerell, Jr., A.D., Polli, J., "Structural Determinants for Transport
Across the Intestinal Bile Acid Transporter Using C-24 Bile Acid Conjugates" Molecular
Pharmaceutics, 7:2240-2254, 2010, PMC2997912
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