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Nature Communications, ISSN 2041-1723, 12/2018, Volume 9, Issue 1, pp. 1 - 7
Heat capacity changes are emerging as essential for explaining the temperature dependence of enzyme-catalysed reaction rates. This has important implications... 
KETOSTEROID ISOMERASE | LIGAND-BINDING | PROTEIN | THERMODYNAMICS | EVOLUTION | TEMPERATURE-DEPENDENCE | ACTIVE-SITE | STABILITY | MULTIDISCIPLINARY SCIENCES | TRANSITION-STATE | SIMULATIONS | Temperature dependence | Specific heat | Heat | Simulation | Reaction kinetics | Variations | Molecular dynamics | Ketosteroid isomerase | Glucosidase | Catalysis | Kinetics | Enzyme kinetics | Index Medicus
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 08/2014, Volume 610-611, pp. 369 - 374
Geometry optimization and vibrational frequency calculation are carried out at the MP2/6-31G(d,p) level for 35 low-energy isomers of (H O) clusters in the size... 
N-LESS-THAN-OR-EQUAL-TO-21 | ENERGY STRUCTURES | PHASE-TRANSITION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | (H2O)(N) | BINDING-ENERGIES | ICE | MONTE-CARLO SIMULATIONS | SPECTRA | GLOBAL MINIMA | heat capacity | Atom and Molecular Physics and Optics | water clusters | Atom- och molekylfysik och optik
Journal Article
Journal of Colloid And Interface Science, ISSN 0021-9797, 03/2019, Volume 538, pp. 587 - 596
The binding interaction of a prospective anti-cancer photosensitizer, norharmane (NHM, 9 -pyrido[3,4- ]indole) with double stranded RNA reveals a primarily... 
Norharmane | Spectroscopy versus calorimetry | RNA | Thermodynamically different binding modes | Anti-cancer photosensitizer | Opposing heat capacity changes | DOUBLE-STRANDED-RNA | AQUEOUS-SOLUTIONS | COMPLEX | HYDRATION SHELL | CHEMISTRY, PHYSICAL | BIOLOGICAL PHOTOSENSITIZER | TARGETING RNA | TRANSMISSION | DNA | DYNAMICS | WATER | Thermodynamics | Analysis | Index Medicus
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 07/2019, Volume 141, Issue 30, pp. 11745 - 11748
Temperature influences the reaction kinetics and evolvability of all enzymes. To understand how evolution shapes the thermodynamic drivers of catalysis, we... 
BASE-CATALYZED DECOMPOSITION | STABILITY | KINETICS | BENZISOXAZOLES | PHYSICAL ORGANIC-CHEMISTRY | BINDING | CHEMISTRY, MULTIDISCIPLINARY | Index Medicus
Journal Article
Nature, ISSN 0028-0836, 05/2001, Volume 411, Issue 6836, pp. 501 - 504
Journal Article
Physica B: Physics of Condensed Matter, ISSN 0921-4526, 04/2017, Volume 511, pp. 26 - 35
By using the tight binding approximation and Green function method, the electronic structure, density of state, electrical conductivity, heat capacity of BN... 
Heat capacity | Thermal conductivity | Electronic structure | Tight binding | Electrical conductivity | BN/graphene bilayers | ELECTRONIC-PROPERTIES | PHYSICS, CONDENSED MATTER | FIELD | OPTICAL-PROPERTIES | GRAPHENE | BAND-GAP | BORON-NITRIDE NANOTUBES | Specific heat | Energy gap | Green's functions | Semiconductors | Electrical resistivity | Graphene | Conductivity | Band gap | Absolute zero | Bilayers
Journal Article
RSC Advances, ISSN 2046-2069, 2016, Volume 6, Issue 42, pp. 36085 - 36089
The in silico principal properties (PPs) of ionic liquids (ILs), derived by means of the VolSurf+ approach, were used to develop a Partial Least Squares (PLS)... 
DESIGN | CHEMISTRY, MULTIDISCIPLINARY | FAVORABLE BINDING-SITES | MOLECULES
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Journal Article