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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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2018
1.

K. El Hage; P. Mondal; M. Meuwly

Free Energy Simulations for Protein Ligand Binding and Stability Journal Article

In: Mol. Simul., vol. 44, pp. 1044-1061, 2018.

BibTeX | Tags: Energy Simulation, Ligand Binding