Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements - Test2 - elhamkhani - TriplyDB

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

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Unique PFK regulatory property from some mosquito vectors of disease, and from Drosophila melanogaster A flavin-dependent monooxygenase from Mycobacterium tuberculosis involved in cholesterol catabolism Characterization of 3-ketosteroid 9{alpha}-hydroxylase, a Rieske oxygenase in the cholesterol degradation pathway of Mycobacterium tuberculosis Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning A computational methodology to screen activities of enzyme variants Selective binding of antimicrobial porphyrins to the heme-receptor IsdH-NEAT3 ofStaphylococcus aureus Catalytic Mechanism of 5-Chlorohydroxyhydroquinone Dehydrochlorinase from the YCII Superfamily of Largely Unknown Function Determination of the Structure and Catalytic Mechanism of Sorghum bicolor Caffeic Acid O-Methyltransferase and the Structural Impact of Three brown midrib12 Mutations 21-Benzylidene digoxin: a proapoptotic cardenolide of cancer cells that up-regulates Na,K-ATPase and epithelial tight junctions Virtual high-throughput screening identifies mycophenolic acid as a novel RNA capping inhibitor Structure and stability of human telomeric G-quadruplex with preclinical 9-amino acridines Positively-charged semi-tunnel is a structural and surface characteristic of polyphosphate-binding proteins: an in-silico study Adaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of Carotenoids Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7 Density-functional expansion methods: Grand challenges Metal Ion Modeling Using Classical Mechanics ProCS15: a DFT-based chemical shift predictor for backbone and Cβ atoms in proteins.The energy computation paradox and ab initio protein folding Protein kinase CK-1 inhibitors as new potential drugs for amyotrophic lateral sclerosis.Computational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models.A big data approach to the ultra-fast prediction of DFT-calculated bond energies Gold nanoparticles functionalised with fast water exchanging Gd3+ chelates: linker effects on the relaxivity.Cationic Porphyrin-Anionic Surfactant Mixtures for the Promotion of Self-Organized 1:4 Ion Pairs in Water with Strong Aggregation Properties.A new piece in the puzzle of lithium/air batteries: computational study on the chemical stability of propylene carbonate in the presence of lithium peroxide.Quantum mechanical pairwise decomposition analysis of protein kinase B inhibitors: validating a new tool for guiding drug design Ion mobility spectrometry-mass spectrometry examination of the structures, stabilities, and extents of hydration of dimethylamine-sulfuric acid clusters.Dibutyltin(IV) complexes containing arylazobenzoate ligands: chemistry, in vitro cytotoxic effects on human tumor cell lines and mode of interaction with some enzymes.Hydrolysis of DFP and the nerve agent (S)-sarin by DFPase proceeds along two different reaction pathways: implications for engineering bioscavengers.Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization An extensible interface for QM/MM molecular dynamics simulations with AMBER.The action of fish peptide Orpotrin analogs on microcirculation.Design and Synthesis of Non-Peptide Mimetics Mapping the Immunodominant Myelin Basic Protein (MBP83-96) Epitope to Function as T-Cell Receptor Antagonists.Fine tuning of the catalytic activity of colicin E7 nuclease domain by systematic N-terminal mutations.The effect of macromolecular crowding, ionic strength and calcium binding on calmodulin dynamics.Identification, modeling and ligand affinity of early deuterostome CYP51s, and functional characterization of recombinant zebrafish sterol 14α-demethylase Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model Configurational assignments of conformationally restricted bis-monoterpene hydroquinones: utility in exploration of endangered plants.Prediction of radical scavenging activities of anthocyanins applying adaptive neuro-fuzzy inference system (ANFIS) with quantum chemical descriptors A neurostimulant para-chloroamphetamine inhibits the arginylation branch of the N-end rule pathway.The aqueous solubility of some herbicidal by-side toxic impurities: predicted data of the 399 chlorinated trans-azoxybenzene congeners.

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P2860

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

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2007 nî lūn-bûn

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2007 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած

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2007 թվականի սեպտեմբերին հրատարակված գիտական հոդված

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2007年论文

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I

Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements

The Cambridge Structural Database: a quarter of a million crystal structures and rising

Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation.

A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.

Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?

Specific parametrisation of a hybrid potential to simulate reactions in phosphatases.

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