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Atomistic Simulations Computational Vibrational Spectroscopy Condensed Phase Simulations Force fields Hemoglobin Hypersonics machine learning Molecular Dynamics Molecular Simulation Multipolar Force Fields Myoglobin Nitric Oxide potential energy surfaces Proton Transfer Reactive Molecular Dynamics RKHS Spectroscopy truncated Hemoglobin vibrational relaxation Vibrational Spectroscopy

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2017
1.

P. Mondal; M. Meuwly

Vibrational Stark Spectroscopy for Assessing Ligand-Binding Strengths in a Protein Journal Article

In: PCCP, vol. 19, pp. 16131-16143, 2017.

BibTeX | Tags: Ligand Binding, Protein Dynamics, Stark Spectroscopy, Vibrational Spectroscopy