Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes.
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XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinement.Structural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoniSubstituent effects on non-covalent interactions with aromatic rings: insights from computational chemistryMolecular modeling of nucleic acid structure: energy and samplingStructural and functional studies of phosphoenolpyruvate carboxykinase from Mycobacterium tuberculosisCombined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7Bringing Clarity to the Prediction of Protein-Ligand Binding Free Energies via "Blurring"Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement packageCationic Porphyrin-Anionic Surfactant Mixtures for the Promotion of Self-Organized 1:4 Ion Pairs in Water with Strong Aggregation Properties.Quantum mechanical pairwise decomposition analysis of protein kinase B inhibitors: validating a new tool for guiding drug designThe SAMPL4 host-guest blind prediction challenge: an overview.Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fields.Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximationsInteraction and protection mechanism between Li@C(60) and nucleic acid bases (NABs): performance of PM6-DH2 on noncovalent interaction of NABs-Li@C60.Substrate Specificity, Inhibitor Selectivity and Structure-Function Relationships of Aldo-Keto Reductase 1B15: A Novel Human Retinaldehyde Reductase.Efficient Covalent Bond Formation in Gas-Phase Peptide-Peptide Ion Complexes with the Photoleucine Stapler.Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1.Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters.Interaction Mechanism of Doxorubicin and SWCNT: Protonation and Diameter Effects on the Drug Loading and Releasing.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.The electrostatic response of water to neutral polar solutes: implications for continuum solvent modeling.The accuracy of quantum chemical methods for large noncovalent complexes.Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.Empirical hydrogen-bond potential functions--an old hat reconditioned.Molecular modeling of nucleic acid structure: energy and sampling.Enhanced semiempirical QM methods for biomolecular interactions.Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.Halogen bonding in medicinal chemistry: from observation to prediction.Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches.Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters.Structural Basis of the Interaction of Cyclin-Dependent Kinase 2 with Roscovitine and Its Analogues Having Bioisosteric Central Heterocycles.Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method.Application of molecular modeling to urokinase inhibitors development.Enantioselective desymmetrization of prochiral cyclohexanones by organocatalytic intramolecular Michael additions to α,β-unsaturated esters.Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.Human insulin analogues modified at the B26 site reveal a hormone conformation that is undetected in the receptor complex.Fast and accurate computational modeling of adsorption on graphene: a dispersion interaction challenge.Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors.Water clusters to nanodrops: a tight-binding density functional study.Insights into the binding mode of new N-substituted pyrazoline derivatives to MAO-A: docking and quantum chemical calculations.
P2860
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P2860
Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
2009年论文
@zh
2009年论文
@zh-cn
name
Semiempirical Quantum Chemical ...... ypes of Noncovalent Complexes.
@en
type
label
Semiempirical Quantum Chemical ...... ypes of Noncovalent Complexes.
@en
prefLabel
Semiempirical Quantum Chemical ...... ypes of Noncovalent Complexes.
@en
P50
P356
P1476
Semiempirical Quantum Chemical ...... ypes of Noncovalent Complexes.
@en
P2093
Dennis Salahub
P304
P356
10.1021/CT9000922
P577
2009-05-26T00:00:00Z