Joint CMU-Pitt Ph.D. in Computational Biology’s Seminar Series: Anthony Nicholls

CEO and Founder of OpenEye Scientific Software

Polarization.  Obvious to Faraday, Yet Intractable in Force Fields?

Friday, February 20, 11:00 AM
Biomedical Science Tower 3, Conference Room (6014)

 

The edifice of modern force fields for molecular modeling was constructed roughly as follows: first the internal components of bond stretching, angle bending and torsional twisting (derived from spectroscopy or quantum calculations), then van der Waals interactions (typically from liquid properties) and finally electrostatics, typically as represented by atomic point charges, often with hydrogen ‘bonds’ treated as a special case.

Polarization was largely ignored and despite intense effort over the last 20 years to include it these attempts have either failed and or have had no impact. This talk will suggest this is because this is not how to construct a force field. Rather, polarization should be the first component calibrated, then electrostatics, then the other components of intra- and inter-molecular interaction. I will present evidence of just how simple this really is and how it leads to a complete revision of everything we take for granted in atomistic molecular modeling.

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