PERFORM Publications

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Title		Authors	PubMed ID
1	Evidence of Simultaneous Spectral Hole Burning Involving Two Tiers of the Protein Energy Landscape in Cytochrome b6f.	Shafiei G, Levenberg A, Lujan MA, Picorel R, Zazubovich V	31763829 PHYSICS
2	How Well Does the Hole-Burning Action Spectrum Represent the Site-Distribution Function of the Lowest-Energy State in Photosynthetic Pigment-Protein Complexes?	Zazubovich V, Jankowiak R	31265294 CHEMISTRY
3	Comparison of Electronic and Physicochemical Properties between Imidazolium-Based and Pyridinium-Based Ionic Liquids.	Wu C, De Visscher A, Gates ID	29889524 ENCS
4	Low-temperature protein dynamics of the B800 molecules in the LH2 light-harvesting complex: spectral hole burning study and comparison with single photosynthetic complex spectroscopy.	Grozdanov D, Herascu N, Reinot T, Jankowiak R, Zazubovich V	20166717 PHYSICS
5	Parameters of the protein energy landscapes of several light-harvesting complexes probed via spectral hole growth kinetics measurements.	Herascu N, Najafi M, Amunts A, Pieper J, Irrgang KD, Picorel R, Seibert M, Zazubovich V	21391534 PHYSICS
6	Effects of the distributions of energy or charge transfer rates on spectral hole burning in pigment-protein complexes at low temperatures.	Herascu N, Ahmouda S, Picorel R, Seibert M, Jankowiak R, Zazubovich V	22046956 PHYSICS
7	Spectral hole burning, recovery, and thermocycling in chlorophyll-protein complexes: distributions of barriers on the protein energy landscape.	Najafi M, Herascu N, Seibert M, Picorel R, Jankowiak R, Zazubovich V	22957798 PHYSICS
8	Modeling of various optical spectra in the presence of slow excitation energy transfer in dimers and trimers with weak interpigment coupling: FMO as an example.	Herascu N, Kell A, Acharya K, Jankowiak R, Blankenship RE, Zazubovich V	24506338 PHYSICS
9	Fluorescence line narrowing and Δ-FLN spectra in the presence of excitation energy transfer between weakly coupled chromophores.	Zazubovich V	25369116 PHYSICS
10	Conformational Changes in Pigment-Protein Complexes at Low Temperatures-Spectral Memory and a Possibility of Cooperative Effects.	Najafi M, Herascu N, Shafiei G, Picorel R, Zazubovich V	25985255 PHYSICS
11	Monte Carlo Modeling of Spectral Diffusion Employing Multiwell Protein Energy Landscapes: Application to Pigment-Protein Complexes Involved in Photosynthesis.	Najafi M, Zazubovich V	26020801 PHYSICS
12	Probing Energy Landscapes of Cytochrome b6f with Spectral Hole Burning: Effects of Deuterated Solvent and Detergent.	Levenberg A, Shafiei G, Lujan MA, Giannacopoulos S, Picorel R, Zazubovich V	28956922 PHYSICS
13	Effect of Saturated Very Long-Chain Fatty Acids on the Organization of Lipid Membranes: A Study Combining (2)H NMR Spectroscopy and Molecular Dynamics Simulations	Adrian Paz Ramos	27351151 CERMM
14	Spectral Hole Burning in Cyanobacterial Photosystem I with P700 in Oxidized and Neutral States.	Herascu N, Hunter MS, Shafiei G, Najafi M, Johnson TW, Fromme P, Zazubovich V	27661089 CHEMBIOCHEM
15	Mechanism of the Nitric Oxide Dioxygenase Reaction of Mycobacterium tuberculosis Hemoglobin N	Lavinia A Carabet	28835102 CERMM
16	Cation-π Interactions between Quaternary Ammonium Ions and Amino Acid Aromatic Groups in Aqueous Solution	Esam A Orabi	29397727 CERMM
17	Modeling Protein S-Aromatic Motifs Reveals Their Structural and Redox Flexibility	Esam A Orabi	29533644 CERMM

Title:	Modeling Protein S-Aromatic Motifs Reveals Their Structural and Redox Flexibility
Authors:	Esam A Orabi
Link:	https://pubmed.ncbi.nlm.nih.gov/29533644/
DOI:	10.1021/acs.jpcb.8b00089
Publication:	The journal of physical chemistry. B
Keywords:
PMID:	29533644	Category:	J Phys Chem B	Date Added:	2019-05-31
Dept Affiliation:	CERMM 1 Centre for Research in Molecular Modeling (CERMM) and PROTEO , Department of Chemistry and Biochemistry , Concordia University , 7141 Sherbrooke Street West , Montréal , Québec H4B 1R6 , Canada.

Description:

S-aromatic motifs are important noncovalent forces for protein stability and function but remain poorly understood. Hence, we performed quantum calculations at the MP2(full)/6-311++G(d,p) level on complexes between Cys (H(2)S, MeSH) and Met (Me(2)S) models with models of Phe (benzene, toluene), Trp (indole, 3-methylindole), Tyr (phenol, 4-methylphenol), and His (imidazole, 4-methylimidazole). The most stable gas-phase conformers exhibit binding energies of -2 to -6 kcal/mol, and the S atom lies...

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