Published in Phys Chem Chem Phys on March 22, 2007
Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions. J Chem Theory Comput (2014) 0.87
Quantum mechanical force field for water with explicit electronic polarization. J Chem Phys (2013) 0.86
Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1. J Comput Aided Mol Des (2011) 0.85
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications. Chem Rev (2016) 0.84
Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations. J Chem Phys (2010) 0.83
Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry. J Chem Theory Comput (2013) 0.83
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. J Chem Theory Comput (2016) 0.83
Enhanced semiempirical QM methods for biomolecular interactions. Comput Struct Biotechnol J (2015) 0.79
Nucleic acid reactivity: challenges for next-generation semiempirical quantum models. J Comput Chem (2015) 0.76
Computational approaches to predicting the impact of novel bases on RNA structure and stability. ACS Chem Biol (2013) 0.75
Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules? J Comput Chem (2006) 1.24
Active site structures and the redox properties of blue copper proteins: atomic resolution structure of azurin II and electronic structure calculations of azurin, plastocyanin and stellacyanin. Dalton Trans (2006) 0.99
Why does the enzyme SyrB2 chlorinate, but does not hydroxylate, saturated hydrocarbons? A density functional theory (DFT) study. Dalton Trans (2009) 0.96
Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions. Faraday Discuss (2003) 0.88
The nature and function of the catalytic centres of the DMSO reductases. Dalton Trans (2005) 0.87
Electron delocalization in the metallabenzenes: a computational analysis of ring currents. J Phys Chem A (2008) 0.87
What is the initiation step of the Grubbs-Hoveyda olefin metathesis catalyst? Chem Commun (Camb) (2011) 0.86
Carbohydrate-protein recognition probed by density functional theory and ab initio calculations including dispersive interactions. Phys Chem Chem Phys (2008) 0.85
Atomic resolution crystal structures, EXAFS, and quantum chemical studies of rusticyanin and its two mutants provide insight into its unusual properties. Biochemistry (2006) 0.85
The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections. Phys Chem Chem Phys (2008) 0.85
A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydratase. Dalton Trans (2010) 0.83
Exploring reaction pathways with transition path and umbrella sampling: application to methyl maltoside. J Chem Phys (2006) 0.83
Assessment of QM/MM scoring functions for molecular docking to HIV-1 protease. J Chem Inf Model (2009) 0.82
High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases. Phys Chem Chem Phys (2008) 0.82
Enzyme-activated surfactants for dispersion of carbon nanotubes. Small (2009) 0.82
An analysis of reaction pathways for proton tunnelling in methylamine dehydrogenase. Philos Trans R Soc Lond B Biol Sci (2006) 0.82
Promotion of oxygen atom transfer in Mo and W enzymes by bicyclic forms of the pterin cofactor. Chem Commun (Camb) (2004) 0.81
N to C aryl migration in lithiated carbamates: alpha-arylation of benzylic alcohols. J Am Chem Soc (2009) 0.81
The dynamics of water exchange in gadolinium DOTA complexes studied by transition path sampling and potential of mean force methods. Phys Chem Chem Phys (2007) 0.80
Carbonyl-ene reactions catalyzed by bis(oxazoline) copper (II) complexes proceed by a facile stepwise mechanism: DFT and ONIOM (DFT:PM3) studies. J Am Chem Soc (2003) 0.80
The solvated fluoride anion can be a good nucleophile. Chem Commun (Camb) (2005) 0.80
Master equation methods for multiple well systems: application to the 1-,2-pentyl system. Phys Chem Chem Phys (2007) 0.80
Interplay of structure and reactivity in a most unusual furan Diels-Alder reaction. J Am Chem Soc (2006) 0.79
The effects of perfluorination on carbohydrate-pi interactions: computational studies of the interaction of benzene and hexafluorobenzene with fucose and cyclodextrin. Phys Chem Chem Phys (2010) 0.79
The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections. Phys Chem Chem Phys (2007) 0.79
Binding of pollutant aromatics on carbon nanotubes and graphite. J Chem Inf Model (2010) 0.78
Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules? Phys Chem Chem Phys (2006) 0.78
How do enzymes reduce metals? The mechanism of the reduction of Cr(VI) in chromate by cytochrome c7 proteins proposed from DFT calculations. Faraday Discuss (2011) 0.78
On the relationship between structure and reaction rate in olefin ring-closing metathesis. Chem Commun (Camb) (2010) 0.78
Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations. Chem Commun (Camb) (2003) 0.78
Why is RCM favoured over dimerisation? Predicting and estimating thermodynamic effective molarities by solution experiments and electronic structure calculations. Chemistry (2011) 0.78
Ligand effects in the formation of tertiary carbanions from substituted tertiary aromatic amides. Chemistry (2011) 0.78
Insights into the activity and specificity of Trypanosoma cruzi trans-sialidase from molecular dynamics simulations. Biochemistry (2013) 0.78
Quantifying the reactivity of a remarkably long-lived difluorinated enol in acidic methanol via solution kinetics and electronic structure calculations. J Org Chem (2006) 0.77
Catalytic cycles for the reduction of [UO2]2+ by cytochrome c7 proteins proposed from DFT calculations. J Phys Chem A (2008) 0.77
QM/MM studies of Ni-Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active states. Phys Chem Chem Phys (2008) 0.77
Mechanism of nitrite reduction at T2Cu centers: electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds. J Phys Chem B (2007) 0.77
The origin of the conformational preference of N,N'-diaryl-N,N'-dimethyl ureas. Phys Chem Chem Phys (2010) 0.77
How are the ready and unready states of nickel-iron hydrogenase activated by H2? A density functional theory study. Phys Chem Chem Phys (2006) 0.77
Accurate prediction of adsorption energies on graphene, using a dispersion-corrected semiempirical method including solvation. J Chem Inf Model (2014) 0.76
Carbohydrate-aromatic pi interactions: a test of density functionals and the DFT-D method. Phys Chem Chem Phys (2009) 0.76
The binding of nitric oxide at the Cu(i) site of copper nitrite reductase and of inorganic models: DFT calculations of the energetics and EPR parameters of side-on and end-on structures. Phys Chem Chem Phys (2007) 0.76
Claisen rearrangement of aliphatic allyl vinyl ethers in the presence of copper(II) bisoxazoline. J Org Chem (2008) 0.76
Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on binding. Phys Chem Chem Phys (2010) 0.76
An evaluation of the GLYCAM06 and MM3 force fields, and the PM3-D* molecular orbital method for modelling prototype carbohydrate-aromatic interactions. J Mol Graph Model (2010) 0.75
On the control of secondary carbanion structure utilising ligand effects during directed metallation. Beilstein J Org Chem (2012) 0.75
Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation. J Phys Chem A (2006) 0.75
Development of parameter sets for semi-empirical MO calculations of transition metal systems: iron parameters for iron-sulfur proteins. J Mol Graph Model (2005) 0.75
Is nevirapine atropisomeric? Experimental and computational evidence for rapid conformational inversion. Org Biomol Chem (2011) 0.75
Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT study. Dalton Trans (2014) 0.75
The acidity of tert-butyl alcohol in near- and supercritical water: a polarizable continuum approach. J Chem Phys (2004) 0.75
Which density functional should be used to study actinyl complexes? Phys Chem Chem Phys (2009) 0.75
The dithiolene ligand--'innocent' or 'non-innocent'? A theoretical and experimental study of some cobalt-dithiolene complexes. Faraday Discuss (2007) 0.75
Cadmium sulfide and cadmium phosphide thin films from a single cadmium compound. Inorg Chem (2011) 0.75
Low temperature CVD growth of PbS films on plastic substrates. Chem Commun (Camb) (2011) 0.75
Reversible aryl migrations in metallated ureas: controlled inversion of configuration at a quaternary carbon atom. Chem Commun (Camb) (2013) 0.75
A QM/MM study of fluoroaromatic interactions at the binding site of carbonic anhydrase II, using a DFT method corrected for dispersive interactions. Phys Chem Chem Phys (2008) 0.75
The structure and interaction energies of the weak complexes of CHClF2 and CHF3 with HCCH: a test of density functional theory methods. Phys Chem Chem Phys (2011) 0.75
Reactions of Cp2M (M = Ni, V) with dilithium diamido-aryl reagents; retention and oxidation of the transition metal ions. Dalton Trans (2013) 0.75
The role of tetrahydrobiopterin in catalysis by nitric oxide synthase. Chem Commun (Camb) (2006) 0.75
The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations. J Chem Phys (2008) 0.75
The use of methods involving semi-empirical molecular orbital theory to study the structure and reactivity of transition metal complexes. Faraday Discuss (2003) 0.75
A surprising steric effect on a tandem cycloaddition/ring-opening reaction: rapid syntheses of difluorinated analogues of (hydroxymethyl)conduritols. Chem Commun (Camb) (2004) 0.75
Lithium choreography: intramolecular arylations of carbamate-stabilised carbanions and their mechanisms probed by in situ IR spectroscopy and DFT calculations. Chemistry (2012) 0.75
Theoretical analysis of peptidyl alpha-ketoheterocyclic inhibitors of human neutrophil elastase: Insight into the mechanism of inhibition and the application of QM/MM calculations in structure-based drug design. Org Biomol Chem (2004) 0.75
The mechanism of the reduction of [AnO2]2+ (An = U, Np, Pu) in aqueous solution, and by Fe(II) containing proteins and mineral surfaces, probed by DFT calculations. Dalton Trans (2011) 0.75
Lithiated tertiary carbanions display variable coordination modes: evidence from DFT and NMR studies. Chemistry (2012) 0.75