DEPARTMENT OF CHEMISTRY

Pablo Molina

 

A.A.-Classical Languages, Université de Genève (Switzerland)
B.S.-Chemistry, USAL, Argentina
M.S.-Science Education, University of Iowa
M.A.-Latin, University of Iowa
Ph.D.-Theoretical Chemistry, University of Iowa

Assistant Professor
Physical Chemistry
Office:  423 Blackburn
Phone:  270-809-6473
E-mail:  pablo.molina@murraystate.edu

Computational modeling of biomolecules: Calculation, prediction and theoretical interpretation of hydrogen bonding properties. Study of pKa’s of ionizable functional group and their role in the chemistry of proteins. Implementation and refinement of QM/MM methods.

RESEARCH WEB PAGE
 

Selected Publications

Pablo A. Molina. 'Acid-Base Calculations with a Flowchart of pValues'. The Chemical Educator, 2008, accepted.

Pablo A. Molina.  "Examining Quantum Oddities within the Context of Other Major Scientific Theories”, Journal of Chemical Education, 2008, accepted.

Robert Karingithi, Cynthia L. Shaw, Evan W. Roberts and Pablo A. Molina. "The Probability Distribution Function as a Descriptor of Hydrogen Bond Strength"  Journal of Molecular Structure:  THEOCHEM  2008, 851, 92–99.

Pablo A. Molina, "Revitalizing Modern Thermodynamics Instruction with an Old Technique: A State Functions Table"  Chem. Educator, 2007, 12 (3), 137-141.

Melissa A. Porter, Jordan R. Hall, James C. Locke, Jan H. Jensen and Pablo A. Molina “Amide Backbone Interactions are the Prime Determinants of Carboxyl pKa Values at N-termini of alpha-helices” Proteins: Structure, Function, and Bioinformatics, 2006, 63, 621–635.

Melissa A. Porter and Pablo A. Molina “The Low Barrier Double-Well Potential of the Od1-H-Od1 Hydrogen Bond in Unbound HIV Protease: A QM/MM Characterization”. J. Chem. Theory Comput. 2006, 2, 1675-1684.

Jan H. Jensen, Hui Li. Andrew D. Robertson, and Pablo A. Molina "Prediction and Rationalization of Protein pKa Values Using QM and QM/MM Methods", Journal of Physical Chemistry A 2005, 109, 6634-6643 (invited Feature Article; 10th most accessed JPCA article July-Sept, 2005).

Pablo A. Molina, R. Steven Sikorski and Jan H. Jensen; “NMR Chemical Shifts in the Low-pH Form of a- Chymotrypsin. A  QM/MM and ONIOM-NMR Study” Theoretical Chemistry Accounts, 2003, 109, 100-107. Special issue on QM/MM methods

Pablo A. Molina and Jan H. Jensen; “A Predictive Model of Strong Hydrogen Bonding in Proteins: The Nd1-H-Od1 Hydrogen Bond in Low-pH a- Chymotrypsin and a-Lytic Protease” Journal of Physical Chemistry B 2003, 107, 6226-6233.

Pablo A. Molina, Hui Li, and Jan H. Jensen "Intra-Protein Electrostatics From First Principles: Divide-and-Conquer Methods for QM/MM Calculations" Journal of Computational Chemistry, 2003, 24, 1971-1979..

 

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This site was created by Ricky Cox in the Department of Chemistry
Last Modified:  December 19, 2003