Samuel Krimm

Professor Krimm's research group has two main goals: developing infrared and Raman spectroscopy for studying the three-dimensional structures of peptides and proteins, and developing physically reliable potential energy functions for studying the conformation and molecular dynamics of biomacromolecules. Vibrational spectroscopic studies involve experimental determination of infrared and Raman spectra combined with normal mode calculations of expected vibrational frequencies. Their goal is to provide rigorous predictions of the spectra to be associated with any given structure. Since the reliability of a normal mode calculation is determined by the validity of the force field, Professor Krimm's group has worked to develop empirically refined peptide force fields, which have proven successful in analyses of the vibrational spectra of peptides, polypeptides, and proteins. In an effort to develop conformation-dependent force fields, the group has turned to the refinement of better molecular mechanics energy functions and have found a method for converting spectroscopic force fields analytically into molecular mechanics energy functions. This research involves ab initio computations, spectroscopic assignments, and the development of optimum molecular mechanics functional forms.

Professor Krimm was awarded the Polytechnic Institute Distinguished Alumni Award in 2011.

Selected Publications

Conformation Dependence of the C^aD^a Stretch Mode in Peptides: Side-Chain Influence in Dipeptide Structures, (N.G. Mirkin, S. Krimm), Biopolymers 93, 1065-1071, (2010).

Spectroscopically Determined Force Field for Water Dimer: Physically Enhanced Treatment of Hydrogen Bonding in Molecular Mechanics Energy Functions, (B. Mannfors, K. Palmo, S. Krimm), J. Phys. Chem. A 112, 12667-12678, (2008).

Inclusion of Charge and Polarizability Fluxes Provides Needed Physical Accuracy in Molecular Mechanics Force Fields, (K. Palmo, B. Mannfors, N.G. Mirkin, S. Krimm), Chem. Phys. Lett. 429, 628-632, (2006).

A New Vibrational Spectroscopic Tool for the Determination of Peptide Conformation: The Isotope-Edited C^aH^a Stretch Mode, (N.G. Mirkin, S. Krimm), J. Phys. Chem. A 108, 10923-10924, (2004).

Potential Energy Functions: From Consistent Force Fields to Spectroscopically Determined Polarizable Force Fields, (K. Palmo, B. Mannfors, N.G. Mirkin, S. Krimm), Biopolymers 68, 383-394, (2003).

A New Formalism for Molecular Dynamics in Internal Coordinates, (S.-H. Lee, K. Palmo,  S. Krimm), Chem. Phys. 265, 63-85, (2001).

Spectroscopically Determined Force Fields for Macromolecules. I. n-Alkane Chains, (K.Palmo, N.G. Mirkin, L.-O. Pietilä, S. Krimm), Macromolecules 26, 6831-6840, (1993).

Construction of Molecular Mechanics Energy Functions by Mathematical Transformation of Ab Initio Force Fields and Structures, (K. Palmö, L.-O. Pietilä, S. Krimm), J. Comput. Chem. 12, 385-390, (1991).

Vibrational Spectroscopy and Conformation of Peptides, Polypeptides, and Proteins, (S. Krimm, J. Bandekar), Adv. Protein Chem. 38, 181-364, (1986).

Field(s) of Study

• Biophysics