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2012, Springer theses : recognizing outstanding Ph.D. research, ISBN 9784431541554
Web Resource
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 10/2007, Volume 104, Issue 43, pp. 16731 - 16738
Journal Article
Physical Review Letters, ISSN 0031-9007, 11/2013, Volume 111, Issue 21, p. 218101
Using molecular dynamics simulations, we analyze collective vibrations in the hydration water of a small globular protein. We develop tools that allow spatial... 
HYDRATION SHELL | SPECTROSCOPY | PHYSICS, MULTIDISCIPLINARY | NEUTRON-SCATTERING | LIQUID WATER | TIME | SIMULATIONS | LAYER | VIBRATIONAL-SPECTRUM | CELL BIOLOGY | Hydrophobic and Hydrophilic Interactions | Proteins - chemistry | Hydrogen Bonding | Models, Chemical | Molecular Dynamics Simulation | Water - chemistry
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2011, Volume 115, Issue 10, pp. 1821 - 1829
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2019, Volume 21, Issue 28, pp. 15463 - 15470
Effective treatment of disorders of the central nervous system can often be achieved using bioactive molecules of similar moieties to those known to be... 
Hydrogen Bonding | Molecular Conformation | Antipsychotic Agents - chemistry
Journal Article
Nature Communications, ISSN 2041-1723, 12/2018, Volume 9, Issue 1, pp. 807 - 9
The hydrogen bond represents a fundamental interaction widely existing in nature, which plays a key role in chemical, physical and biochemical processes.... 
DNA | MULTIDISCIPLINARY SCIENCES | JUNCTIONS | CRYSTALS | INDUCED TAUTOMERIZATION | PROTON-TRANSFER | IDENTIFICATION | Electric contacts | Hydrogen | Amides | Tautomerism | Hydrogen bonding | Electrical measurement | Hydrogen bonds | Dynamics | Chemical bonds | Density functional theory | Stochasticity | Electrical junctions | Bonding | Hydrogen ion concentration
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 11/2009, Volume 113, Issue 46, pp. 15129 - 15132
Employing first-principles molecular dynamics simulations, we characterize the structural and dynamical hydrogen bonding in the ionic liquid [C2C1im][SCN]. The... 
ANIONS | MIXTURE | KINETICS | AB-INITIO | CHEMISTRY, PHYSICAL | SIMULATION | 1,3-DIMETHYLIMIDAZOLIUM CHLORIDE | SALTS | SPACE GAUSSIAN PSEUDOPOTENTIALS | WATER | Usage | Analysis | Imidazole | Molecular dynamics | Chemical properties | Structure | Ionic solutions | Hydrogen bonding
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 03/2010, Volume 114, Issue 8, pp. 3052 - 3059
Journal Article
Biomacromolecules, ISSN 1525-7797, 04/2018, Volume 19, Issue 4, pp. 1305 - 1313
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 03/2014, Volume 118, Issue 11, pp. 3018 - 3025
Hydrogen bond dynamics is used to investigate the internal motions and structural plasticity of intrinsically disordered (ID) proteins. Group a represent... 
MECHANISM | MOLECULAR RECOGNITION | CRYSTAL-STRUCTURE | KINETICS | CHEMISTRY, PHYSICAL | HYDROPHOBICITY | PACKING | SIMULATION | BACKBONE | BINDING | WATER | Hydrogen Bonding | Molecular Dynamics Simulation | Proteins - chemistry | Proteins | Molecular dynamics | Research | Structure | Hydrogen bonding | Autocorrelation functions | Residues | Dynamic tests | Simulation | Hydrogen bonds | Dynamics | Constants
Journal Article
Science, ISSN 0036-8075, 9/2003, Volume 301, Issue 5640, pp. 1698 - 1702
We investigated rearrangements of the hydrogen-bond network in water by measuring fluctuations in the OH-stretching frequency of HOD in liquid D O with... 
Molecules | Infrared spectroscopy | Liquids | Solvation | Hydrogen bonds | Galaxies | Dark matter | Infrared radiation | Coordinate systems | Reports | Wave dispersion | SHIFT | 3RD-ORDER | MULTIDISCIPLINARY SCIENCES | PHOTON-ECHO | LIQUID WATER | SOLVATION DYNAMICS | TIME | Water | Models | Research | Hydrogen bonding | Chemical bonds | Simulation | Hydrogen | Physics
Journal Article
Physical Review Letters, ISSN 0031-9007, 11/2009, Volume 103, Issue 23, p. 238302
First-principles molecular dynamics calculations performed in a fully converged basis set are used to reveal new details about the mechanism of the anomalous... 
GROTTHUSS | PHYSICS, MULTIDISCIPLINARY | AB-INITIO | LIQUID WATER | IONS | SIMULATIONS | DENSITY-FUNCTIONAL THEORY | SOLVATION | REORIENTATION | Protons | Motion | Hydrogen Bonding | Oxygen - chemistry | Water - chemistry | Onium Compounds - chemistry | Molecular Dynamics Simulation
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 02/2010, Volume 114, Issue 5, pp. 2083 - 2089
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2002, Volume 106, Issue 50, pp. 11993 - 11996
Molecular dynamics simulations are used to examine two key aspects of recent ultrafast infrared experiments on liquid water dynamics. It is found that the... 
SHIFT | MOLECULAR-DYNAMICS | MOTION | MECHANISM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | VIBRATIONAL-ENERGY RELAXATION | LIQUID WATER | CHEMISTRY, PHYSICAL | STRETCHING FREQUENCY | ABSORPTION | Water | Usage | Atomic properties | Molecular dynamics | Research | Chemistry, Physical and theoretical | Hydrogen bonding
Journal Article
LANGMUIR, ISSN 0743-7463, 09/2019, Volume 35, Issue 35, pp. 11463 - 11470
Characterizing the hydrogen bond structure and dynamics at surfactant interfaces is essential for understanding how microscopic interactions translate to bulk... 
NIOSOMES | ENHANCED OIL-RECOVERY | HYDROGEN-BOND | MICROEMULSIONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | SORBITAN MONOSTEARATE | CHEMISTRY, MULTIDISCIPLINARY | HYDRATION | ORDER | NANOCONFINED WATER | SPECTROSCOPY | SIMULATIONS
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2014, Volume 118, Issue 15, pp. 4169 - 4176
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 12/2016, Volume 19, Issue 1, pp. 318 - 329
Water is fundamental to the biochemistry of enzymes. It is well known that without a minimum amount of water, enzymes are not biologically active. Bare minimal...