Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters.
about
Catalytic Mechanism of 5-Chlorohydroxyhydroquinone Dehydrochlorinase from the YCII Superfamily of Largely Unknown FunctionStructural characterization of P1′-diversified urea-based inhibitors of glutamate carboxypeptidase IIDetermination of the Structure and Catalytic Mechanism of Sorghum bicolor Caffeic Acid O-Methyltransferase and the Structural Impact of Three brown midrib12 MutationsNew insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MMChemDes: an integrated web-based platform for molecular descriptor and fingerprint computationILPC: simple chemometric tool supporting the design of ionic liquidsStandards-based curation of a decade-old digital repository dataset of molecular informationAdaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of CarotenoidsCombined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7Molecular engineering of polymersome surface topologyThe α-Terpineol to 1,8-Cineole Cyclization Reaction of Tobacco Terpene Synthases.Metal Ion Modeling Using Classical MechanicsAn approach to creating a more realistic working model from a protein data bank entryAccurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement packageCompaction of Duplex Nucleic Acids upon Native Electrospray Mass Spectrometry.Systematic and efficient navigating potential energy surface: Data for silver doped gold clusters.Design and Synthesis of Non-Peptide Mimetics Mapping the Immunodominant Myelin Basic Protein (MBP83-96) Epitope to Function as T-Cell Receptor Antagonists.Prediction of radical scavenging activities of anthocyanins applying adaptive neuro-fuzzy inference system (ANFIS) with quantum chemical descriptorsIdentification of the first inhibitor of the GBP1:PIM1 interaction. Implications for the development of a new class of anticancer agents against paclitaxel resistant cancer cells.Uncertainty of prebiotic scenarios: the case of the non-enzymatic reverse tricarboxylic acid cycleUniversal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules.Far-infrared spectroscopy of salt penetration into a collagen fiber scaffold.Insights into colour-tuning of chlorophyll optical response in green plants.Q|R: quantum-based refinement.Accuracy issues involved in modeling in vivo protein structures using PM7.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.A comparison of X-ray and calculated structures of the enzyme MTH1.Flexible 2D Crystals of Polycyclic Aromatics Stabilized by Static Distortion WavesSparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials.A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1.Predicting Structures of Ru-Centered Dyes: A Computational Screening Tool.Investigating the Neuroprotective Effects of Turmeric Extract: Structural Interactions of β-Amyloid Peptide with Single Curcuminoids.Preserving π-conjugation in covalently functionalized carbon nanotubes for optoelectronic applications.An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin.The interaction of heme with plakortin and a synthetic endoperoxide analogue: new insights into the heme-activated antimalarial mechanism.Modeling and Prediction of Solvent Effect on Human Skin Permeability using Support Vector Regression and Random Forest.Enhanced semiempirical QM methods for biomolecular interactions.Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.Positively charged cyclodextrins as effective molecular transporters of active phosphorylated forms of gemcitabine into cancer cells.Benchmarking semiempirical and DFT methods for the interaction of thiophene and diethyl sulfide molecules with a Ti(OH)4(H2O) cluster.
P2860
Q27679713-2023E9D7-CB51-48D3-A919-260346F035EEQ27683325-7EB20A76-348B-4F41-B90A-C197EB5BB684Q27684405-1052DBE9-804F-4F14-A4D1-91B2E63CECD9Q27701462-F8D20A81-6E1D-49C5-8475-2D26A0A1AC83Q27902247-05EA00BD-7225-4DAD-85C4-A621B73152E6Q27902249-B0E99CB0-D3CD-4786-87BB-8FA2DC0BF065Q27902309-622357E0-84A8-4F7F-81AA-23C6CA1F8D85Q28550368-171F9113-D69F-4D88-BEB0-2C045B47E2BAQ28817938-EDD5C289-160D-4A33-A784-5241BDF87CD8Q28834130-329A765F-1032-4B67-8086-A5A6A5999622Q30313833-87126207-A1CC-4ABC-B634-A856D74A921DQ30363020-B6AB41F8-F1D2-4332-B18B-1E1B8BC8B71CQ30370939-EFAE1518-7E96-4A28-8433-4C13A3D5180DQ30577677-85E8B9E9-6E7C-43A5-81F9-DF4FD96775B7Q30853605-0FA42DD7-4890-4F35-A856-9E6AFF0A21A5Q31093713-916D07BA-76ED-4A3B-AEEF-29043918AAE9Q33838749-A9CFD967-4206-4D26-82AA-BFD804B6EFCDQ34158686-C960ECCC-D9DA-4A7B-860D-F5AAE77B0555Q34313834-6AA543C9-6EBF-4B32-B3CE-31FC17DB4CD8Q35011966-EC36E2BD-428D-474E-B01D-B5764E171D0EQ35217419-799CD854-A8CC-412A-9149-0C5F319A8DD8Q35685713-7828CB60-7A87-4C42-A8D2-1713FBFC72D9Q36137587-4E61D461-840A-4AC6-B0C8-4F9D426A2483Q36237656-01BC3B27-EC00-4547-8B3C-FAFE2FF7EF5EQ36554207-3EA17888-3210-450B-88A5-90A759561687Q36903666-FB7D1D8D-8E0E-452F-B2E2-8428209C0F0AQ37043097-C5C35649-6353-4123-928D-96EA34615CA1Q37133142-1D3FE0E8-0A00-427A-B661-B81B482574C1Q37250691-9397D9E4-0102-4876-84F0-9A9825EED39EQ37318187-869012A2-03E4-4595-AEA2-86FE2CBA3DA9Q37336204-3DD81202-0B97-4A8F-B396-235093E79B24Q37526233-954DC154-922D-4BEE-9800-C8FF5DF4B135Q37622499-98C1BD48-9DA0-438F-A645-30B2CCA20035Q37737580-3680B570-CA6B-434D-B4CF-1F6F4A4015F4Q37739450-C242A27C-C773-45D8-B025-3EA7EC80232BQ38386043-BC475721-445E-4344-B306-6D53D58F6AEBQ38408928-0CBBFACC-A874-419A-AC23-D01D73271BC3Q38568374-BF7FC9BA-3DF7-4BCC-8127-90DCC5F05BB1Q38615375-E69923EC-284C-431D-BA49-AE12780F31E7Q38679677-4CA639F8-B35E-48B9-BD89-91EF197749B4
P2860
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Optimization of parameters for ...... re-optimization of parameters.
@ast
Optimization of parameters for ...... re-optimization of parameters.
@en
type
label
Optimization of parameters for ...... re-optimization of parameters.
@ast
Optimization of parameters for ...... re-optimization of parameters.
@en
prefLabel
Optimization of parameters for ...... re-optimization of parameters.
@ast
Optimization of parameters for ...... re-optimization of parameters.
@en
P2860
P1476
Optimization of parameters for ...... re-optimization of parameters.
@en
P2093
James J P Stewart
P2860
P2888
P356
10.1007/S00894-012-1667-X
P577
2012-11-28T00:00:00Z