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Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 09/2012, Volume 2, Issue 5, pp. 762 - 770
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 9/2018, Volume 2, Issue 37, pp. 24369 - 24378
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, ISSN 1948-7185, 04/2019, Volume 10, Issue 7, pp. 1450 - 1456
Redox proteins and enzymes are at risk of irreversible oxidative damage from highly oxidizing intermediates generated in the active site in the case of... 
TRYPTOPHAN | POTENTIAL SHIFT | MOLECULAR-DYNAMICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | FLOW | ELECTRON-TRANSFER | HEME | MANGANESE SUPEROXIDE-DISMUTASE | QM/MM METHODS | CYTOCHROME-C PEROXIDASE | CHARGE-TRANSFER | Index Medicus
Journal Article
ISSN 1463-9076, 7/2016, Volume 18, Issue 27, pp. 1845 - 18459
Here, a methodology is proposed to investigate the collective fluctuation modes of an arbitrary set of observables, maximally contributing to the fluctuation... 
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 09/2012, Volume 2, Issue 5, pp. 762 - 770
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 10/2013, Volume 117, Issue 41, pp. 12383 - 12390
The amide I' infrared spectrum of a α-helical photoswitchable peptide is calculated here by means of a mixed quantum mechanics/molecular dynamics... 
Quantum Theory | Spectrophotometry, Infrared | Peptides - chemistry | Protein Unfolding | Amides - chemistry | Models, Molecular | Molecular Dynamics Simulation | Protein Folding | Photochemical Processes | Infrared spectroscopy | Protein folding | Analysis | Index Medicus | Residues | Spectroscopy | Infrared | Peptides | Mathematical analysis | Switches | Amides | Spectra
Journal Article
Journal of Molecular Biology, ISSN 0022-2836, 09/2015, Volume 427, Issue 19, p. 3166
Protein denatured states are the origin of both healthy and toxic conformational species. Denatured states of ultrafast folding proteins are of interest in... 
Proteins | Fluorescence | Hydrogen | Analysis | Molecular dynamics | Hydrogen bonding | Protein binding
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 02/2017, Volume 669, pp. 119 - 124
In this study we report the modeling of the absorption spectrum of riboflavin in water using a hybrid quantum/classical mechanical approach, the MD-PMM... 
Riboflavin | Molecular dynamics | Perturbed matrix method | Quantum chemistry | Absorption spectrum | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | QM/MM | FLAVIN-RELATED-COMPOUNDS | EXCITED-STATES | DENSITY | SPECTROSCOPY | PHOTOPHYSICS | DYNAMICS | FORCE-FIELD | ELECTRONIC-STRUCTURE | WATER | Analysis | Models
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 04/2015, Volume 119, Issue 14, p. 4849
Journal Article
The journal of physical chemistry. B, ISSN 1520-6106, 08/2019, Volume 123, Issue 30, pp. 6474 - 6480
Antifreeze proteins (AFPs) have the ability to inhibit ice growth by binding to ice nuclei. Their ice-binding mechanism is still unclear, yet the hydration... 
MECHANISM | WINTER FLOUNDER ANTIFREEZE | DYNAMICS | CHEMISTRY, PHYSICAL | FORCE-FIELD | SIMULATIONS | LAYER | WATER-STRUCTURE | SOLVATION | Index Medicus
Journal Article