Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements
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PHENIX: a comprehensive Python-based system for macromolecular structure solutionOptimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elementselectronic Ligand Builder and Optimization Workbench (eLBOW): a tool for ligand coordinate and restraint generationComputational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models.Dibutyltin(IV) complexes containing arylazobenzoate ligands: chemistry, in vitro cytotoxic effects on human tumor cell lines and mode of interaction with some enzymes.Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applicationsNon-radiative relaxation of photoexcited chlorophylls: theoretical and experimental studySemiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Understanding PPAR-δ affinity and selectivity using hologram quantitative structure-activity modeling, molecular docking and GRID calculations.Cysteine 98 in CYP3A4 contributes to conformational integrity required for P450 interaction with CYP reductase.Isomerization of the phytohormone precursor 12-oxophytodienoic acid (OPDA) in the insect gut: a mechanistic and computational study.Boron doping of graphene-pushing the limit.Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulations.Looking Back, Looking Forward at Halogen Bonding in Drug Discovery.Theoretical estimation of redox potential of biological quinone cofactors.Theoretical studies on four-membered ring compounds with NF2, ONO2, N3, and NO2 groups.Light-Induced Porphyrin-Based Spectroscopic Ruler for Nanometer Distance Measurements.Size-dependent electronic properties of nanomaterials: How this novel class of nanodescriptors supposed to be calculated?Discovery of High-Affinity Cannabinoid Receptors Ligands through a 3D-QSAR Ushered by Scaffold-Hopping Analysis
P2860
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P2860
Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements
description
2004 nî lūn-bûn
@nan
2004 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2004 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2004年の論文
@ja
2004年論文
@yue
2004年論文
@zh-hant
2004年論文
@zh-hk
2004年論文
@zh-mo
2004年論文
@zh-tw
2004年论文
@wuu
name
Optimization of parameters for ...... M3 to more main group elements
@ast
Optimization of parameters for ...... M3 to more main group elements
@en
Optimization of parameters for ...... M3 to more main group elements
@nl
type
label
Optimization of parameters for ...... M3 to more main group elements
@ast
Optimization of parameters for ...... M3 to more main group elements
@en
Optimization of parameters for ...... M3 to more main group elements
@nl
prefLabel
Optimization of parameters for ...... M3 to more main group elements
@ast
Optimization of parameters for ...... M3 to more main group elements
@en
Optimization of parameters for ...... M3 to more main group elements
@nl
P1476
Optimization of parameters for ...... M3 to more main group elements
@en
P2093
James J P Stewart
P2888
P304
P356
10.1007/S00894-004-0183-Z
P407
P577
2004-04-01T00:00:00Z