RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
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Defining the Product Chemical Space of Monoterpenoid SynthasesA computational methodology to screen activities of enzyme variantsMolecular modeling of nucleic acid structure: energy and samplingDiosgenin from Dioscorea bulbifera: novel hit for treatment of type II diabetes mellitus with inhibitory activity against α-amylase and α-glucosidaseSodium montmorillonite/amine-containing drugs complexes: new insights on intercalated drugs arrangement into layered carrier materialRM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and PraseodymiumParameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and LutetiumDensity-functional expansion methods: Grand challengesOptimization 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 generationDensity-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye.Laucysteinamide A, a Hybrid PKS/NRPS Metabolite from a Saipan Cyanobacterium, cf. Caldora penicillata.Quantum mechanical force field for hydrogen fluoride with explicit electronic polarizationA Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.On the Interfragment Exchange in the X-Pol Method.The aqueous solubility of some herbicidal by-side toxic impurities: predicted data of the 399 chlorinated trans-azoxybenzene congeners.Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximationsQuantum and Molecular Mechanical (QM/MM) Monte Carlo Techniques for Modeling Condensed-Phase Reactions.Antiplasmodial activity of chloroquine analogs against chloroquine-resistant parasites, docking studies and mechanisms of drug actionInteractions of the multidrug resistance modulators tariquidar and elacridar and their analogues with P-glycoprotein.Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate DehydrogenaseThe adaptive buffered force QM/MM method in the CP2K and AMBER software packages.Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding methodExtraordinarily adaptive properties of the genetically encoded amino acids.Computational-guided discovery and characterization of a sesquiterpene synthase from Streptomyces clavuligerusAM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology Systems.Structures of potent anticancer compounds bound to tubulinPyCPR - a python-based implementation of the Conjugate Peak Refinement (CPR) algorithm for finding transition state structures.Aqueous Molecular Dynamics Simulations of the M. tuberculosis Enoyl-ACP Reductase-NADH System and Its Complex with a Substrate Mimic or Diphenyl Ethers Inhibitors.Polarized Molecular Orbital Model Chemistry. I. Ab Initio FoundationsOptimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters.Accuracy issues involved in modeling in vivo protein structures using PM7.Polarized Molecular Orbital Model Chemistry. II. The PMO Method.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Multiple Time-Step Dual-Hamiltonian Hybrid Molecular Dynamics - Monte Carlo Canonical Propagation AlgorithmQuantum mechanical force field for water with explicit electronic polarization.Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials.Theoretical prediction of drug-receptor interactions.Molecular modeling of nucleic acid structure: energy and sampling.Structure Modeling of Human Tyrosyl-DNA Phosphodiesterase 1 and Screening for Its Inhibitors.
P2860
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P2860
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
description
2006 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
artículu científicu espublizáu en 2006
@ast
im Juli 2006 veröffentlichter wissenschaftlicher Artikel
@de
scientific article (publication date: 30 July 2006)
@en
vedecký článok (publikovaný 2006/07/30)
@sk
vědecký článek publikovaný v roce 2006
@cs
wetenschappelijk artikel (gepubliceerd op 2006/07/30)
@nl
наукова стаття, опублікована в липні 2006
@uk
مقالة علمية (نشرت في 30-7-2006)
@ar
name
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
@ast
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
@en
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
@nl
type
label
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
@ast
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
@en
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
@nl
prefLabel
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
@ast
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
@en
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
@nl
P3181
P356
P1476
RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
@en
P2093
Alfredo M Simas
James J P Stewart
P304
P3181
P356
10.1002/JCC.20425
P407
P577
2006-07-01T00:00:00Z