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Pharmacology and Therapeutics, ISSN 0163-7258, 06/2005, Volume 106, Issue 3, pp. 357 - 387
Journal Article
AIP Conference Proceedings, ISSN 0094-243X, 05/2017, Volume 1832, Issue 1
An organic nonlinear optical (NLO) crystal, 2,6diaminopyridiniumtosylate (2, 6DPT) was synthesized and grown by the slow evaporation method. Formation of the... 
Dielectric study | FMO | Solution growth
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2007, Volume 28, Issue 1, pp. 222 - 237
The energy decomposition analysis (EDA) by Kitaura and Morokuma was redeveloped in the framework of the fragment molecular orbital method (FMO). The proposed... 
PIEDA | GAMESS | EDA | Kitaura‐Morokuma | GDDI | parallel | protein | FMO | analysis | fragment molecular orbital | Analysis | Kitaura-Morokuma | Fragment molecular orbital | Parallel | Protein | METHOD FMO | AB-INITIO | COMPLEXES | HYDROGEN-BONDING INTERACTIONS | CHEMISTRY, MULTIDISCIPLINARY | SCHEME | MOLECULAR-ORBITAL METHOD | DENSITY-FUNCTIONAL THEORY | BINDING | POLARIZATION
Journal Article
Proteins, ISSN 0887-3585, 2/2018, Volume 86, Issue 2, pp. 269 - 269
Flavin-containing Monooxygenase (FMO) catalyzed the oxygenation of broad spectrum of substrates. FMO can also serve as biocatalysts in the Baeyer–Villiger... 
Methicillin | FMO | Vancomycin | Antibiotics Resistance | Baeyer–Villiger reaction
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2004, Volume 25, Issue 6, pp. 872 - 880
A two‐level hierarchical scheme, generalized distributed data interface (GDDI), implemented into GAMESS is presented. Parallelization is accomplished first at... 
DDI | GAMESS | fragment molecular orbital (FMO) | parallel | Parallel | Fragment molecular orbital (FMO) | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2011, Volume 7, Issue 7, pp. 2166 - 2174
Excitonic models of light-harvesting complexes, where the vibrational degrees of freedom are treated as a bath, are commonly used to describe the motion of the... 
Spectroscopy and Excited States | DENSITY | PHYSIOLOGICAL TEMPERATURE | BACTERIA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | QUANTUM COHERENCE | FMO PROTEIN
Journal Article
Bulletin of the Chemical Society of Japan, ISSN 0009-2673, 11/2018, Volume 91, Issue 11, pp. 1596 - 1605
The interaction between a single-stranded DNA (ssDNA) and a binding protein (Sulfolobus solfataricus ssDNA binding protein, SSB) were investigated by the ab... 
Single-stranded DNA | Fmo | Protein | INTERACTION ENERGY | AB-INITIO | FMO-MD | FMO | LARGE SYSTEMS | CHEMISTRY, MULTIDISCIPLINARY | CHEMICAL-REACTIONS | BASE-PAIRS | DYNAMICS SIMULATION | CONSTRAINT DYNAMICS | EXPLICIT SOLVATION | INTERMOLECULAR INTERACTIONS | Proteins | Chains | Molecular orbitals
Journal Article
Xenobiotica, ISSN 0049-8254, 05/2018, Volume 49, Issue 5, pp. 1 - 10
The expression of flavin-containing monooxygenase (FMO) varies extensively between human and commonly used preclinical species such as rat and mouse. The aim... 
benzydamine noxygenation | flavin-containing monooxygenases (FMO) | rat pumonary FMO metabolism | Pulmonary metabolism | benzydamine | VITRO | HUMANS | FMO3 | IN-VIVO CLEARANCE | GENE | LIVER SLICES | PHARMACOLOGY & PHARMACY | N-OXIDATION | TOXICOLOGY | EXPRESSION | DRUG-METABOLISM | Index Medicus
Journal Article
New Journal of Physics, ISSN 1367-2630, 10/2010, Volume 12, Issue 10, p. 105012
Understanding the mechanisms of efficient and robust energy transfer in light-harvesting systems provides new insights for the optimal design of artificial... 
MIGRATION | PROTEIN | SPECTROSCOPY | PHYSICS, MULTIDISCIPLINARY | MOLECULAR-CRYSTALS | DYNAMICS | CHLOROBIUM-TEPIDUM | QUANTUM COHERENCE | REDFIELD | FMO COMPLEX | PHOTOSYNTHESIS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2004, Volume 121, Issue 6, pp. 2483 - 2490
The fragment molecular orbital (FMO) method was combined with the second order Moller-Plesset (MP2) perturbation theory. The accuracy of the method using the... 
METHOD FMO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DISTRIBUTED DATA INTERFACE | ELECTRON CORRELATION
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 01/2019, Volume 123, Issue 2, pp. 428 - 438
The role of the environment in excitation energy transport in the pigment-protein complexes (PPCs) of photosynthetic organisms is a widely investigated topic.... 
MAGNESIUM | SPECTRAL DENSITY | PROTEIN | PARAMETERIZATION | CHEMISTRY, PHYSICAL | PARAMETRIZATION | SIMULATIONS | QUANTUM COHERENCE | ELECTRONIC EXCITATIONS | EXCITATION-ENERGY TRANSFER | FMO COMPLEX
Journal Article