Molecular dynamics study of the tautomeric equilibrium in the 4-nitro- and 2,4,6-trichloro derivatives of 2-( N , N -dialkyloaminomethyl)phenolDensity-functional expansion methods: Grand challengesWhy similar protein sequences encode similar three-dimensional structures?Role of hydration in determining the structure and vibrational spectra of L-alanine and N-acetyl L-alanine N′-methylamide in aqueous solution: a combined theoretical and experimental approachTrends in template/fragment-free protein structure predictionFirst-Principles Determination of Molecular Conformations of Indolizidine (-)-235B' in SolutionComputational approaches to shed light on molecular mechanisms in biological processesToward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization.Automation of AMOEBA polarizable force field parameterization for small moleculesNumerical investigation of the elastic scattering of hydrogen (isotopes) and helium at graphite (0001) surfaces at beam energies of 1 to 4 eV using a split-step Fourier methodOptimization of the explicit polarization (X-Pol) potential using a hybrid density functional.Perspective: pre-chemistry conformational changes in DNA polymerase mechanismsUsing multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential.Impact of Proximal and Distal Pocket Site-Directed Mutations on the Ferric/Ferrous Heme Redox Potential of Yeast Cytochrome-c-PeroxidaseDensity functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop.Spin trapping of hydroperoxyl radical by a cyclic nitrone conjugated to β-cyclodextrin: a computational study.Density Functional Study of the Influence of C5 Cytosine Substitution in Base Pairs with Guanine.Modeling helical proteins using residual dipolar couplings, sparse long-range distance constraints and a simple residue-based force field.Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations.Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applicationsReaction Pathway for Cocaine Hydrolase-Catalyzed Hydrolysis of (+)-Cocaine.Microscopic Modes and Free Energies for Topoisomerase I-DNA Covalent Complex Binding with Non-campothecin Inhibitors by Molecular Docking and Dynamics Simulations.Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study.Interplay of mechanical and binding properties of Fibronectin type I.A minimization principle for transition paths of maximum flux for collective variables.Theoretical studies on the molecular electron densities and electrostatic potentials in azacubanesElectronic, geometrical, and thermochemical studies on group-14 element-diruthenaborane cluster compounds: a theoretical investigationChemical bonding in oblatonido ditantalaboranes and related compoundsThe continuation of the periodic table up to Z = 172. The chemistry of superheavy elementsAb initio characterization of XH3 (X = N,P). Part II. Electric, magnetic and spectroscopic properties of ammonia and phosphineA Floating Gaussian Orbital calculation on argon hydrochloride (Ar � HCl)A mathematical model of the logical structure of chemistry. A bridge between theoretical and experimental chemistry and a general tool for computer-assisted molecular designA mathematical model of the logical structure of chemistry. A bridge between theoretical and experimental chemistry and a general tool for computer-assisted molecular designAre MCDF calculations 101% correct in the super-heavy elements range?Improved wood–kirkwood detonation chemical kineticsA test of the Hirshfeld definition of atomic charges and momentsCharge density topological study of bonding in lithium clustersBonded-atom fragments for describing molecular charge densitiesInternally contracted multiconfiguration-reference configuration interaction calculations for excited statesRelaxation during internal rotation ethane and hydrogen peroxyde
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wetenschappelijk tijdschrift van Springer Science+Business Media
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Theoretical Chemistry Accounts
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Theoretical Chemistry Accounts
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