| scholarly article | Q13442814 |
| P356 | DOI | 10.1139/V09-092 |
| P50 | author | Walter Thiel | Q109205 |
| Hans Martin Senn | Q42743329 | ||
| Johannes Kästner | Q57004811 | ||
| P2093 | author name string | Jürgen Breidung | |
| P2860 | cites work | Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density | Q21708802 |
| Density-functional exchange-energy approximation with correct asymptotic behavior | Q21709057 | ||
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| Discovery and characterization of a marine bacterial SAM-dependent chlorinase | Q24652817 | ||
| Density-functional thermochemistry. III. The role of exact exchange | Q25938987 | ||
| Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis | Q26778386 | ||
| Density-functional approximation for the correlation energy of the inhomogeneous electron gas | Q27440259 | ||
| Crystal structure and mechanism of a bacterial fluorinating enzyme | Q27643096 | ||
| Mechanism of Enzymatic Fluorination in Streptomyces c attleya | Q27648966 | ||
| Crystal structures of the monofunctional chorismate mutase from Bacillus subtilis and its complex with a transition state analog | Q27732013 | ||
| All-atom empirical potential for molecular modeling and dynamics studies of proteins | Q27860468 | ||
| Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme | Q28291671 | ||
| Electronic structure calculations on workstation computers: The program system turbomole | Q29013264 | ||
| QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction | Q29396026 | ||
| On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions | Q30355668 | ||
| Insight into enzymatic C-F bond formation from QM and QM/MM calculations | Q34454812 | ||
| The fluorinase from Streptomyces cattleya is also a chlorinase | Q34478623 | ||
| Metadynamics as a tool for exploring free energy landscapes of chemical reactions | Q34496163 | ||
| QM/MM studies of enzymes | Q34575785 | ||
| QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysis | Q35185648 | ||
| Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes. | Q36154637 | ||
| Biomolecular modeling: Goals, problems, perspectives | Q36500277 | ||
| On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review | Q36849786 | ||
| Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9. | Q36857675 | ||
| QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase | Q37010676 | ||
| Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods | Q37055269 | ||
| Structural perspective on enzymatic halogenation | Q37262090 | ||
| QM/MM methods for biomolecular systems | Q37378676 | ||
| Tracing the minimum-energy path on the free-energy surface | Q38513009 | ||
| Free energy via molecular simulation: applications to chemical and biomolecular systems | Q38648060 | ||
| The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study | Q42578381 | ||
| The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations | Q44048770 | ||
| Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism | Q44810744 | ||
| Enzymatic fluorination in Streptomyces cattleya takes place with an inversion of configuration consistent with an SN2 reaction mechanism | Q44880168 | ||
| Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase | Q46221671 | ||
| Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters | Q46444997 | ||
| Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase | Q46482793 | ||
| Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam). | Q46548078 | ||
| Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450. | Q46700552 | ||
| Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solution | Q46735266 | ||
| Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization | Q46748576 | ||
| Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor. | Q48442698 | ||
| Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics. | Q50102460 | ||
| An efficient method for the calculation of quantum mechanics/molecular mechanics free energies. | Q51623939 | ||
| Accurate Coulomb-fitting basis sets for H to Rn. | Q51630624 | ||
| Common system setup for the entire catalytic cycle of cytochrome P450(cam) in quantum mechanical/molecular mechanical studies. | Q51916696 | ||
| Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. | Q51961792 | ||
| Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration". | Q52994015 | ||
| CHARMM: A program for macromolecular energy, minimization, and dynamics calculations | Q53340989 | ||
| Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface. | Q53551886 | ||
| QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam. | Q53595627 | ||
| THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method | Q56157177 | ||
| High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases | Q56745022 | ||
| Zeolite Structure and Reactivity by Combined Quantum-Chemical−Classical Calculations | Q56991632 | ||
| QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis | Q56991637 | ||
| Computer simulation of zeolite structure and reactivity using embedded cluster methods | Q56991691 | ||
| The oxyheme complexes of P450cam: A QM/MM study | Q57397853 | ||
| Quantum and Molecular Mechanical Study of the First Proton Transfer in the Catalytic Cycle of Cytochrome P450cam and Its Mutant D251N | Q57397878 | ||
| What is the Active Species of Cytochrome P450 during Camphor Hydroxylation? QM/MM Studies of Different Electronic States of Compound I and of Reduced and Oxidized Iron−Oxo Intermediates | Q57397924 | ||
| Analysis of the statistical error in umbrella sampling simulations by umbrella integration | Q57397930 | ||
| Combined Quantum Mechanical/Molecular Mechanical Study on the Pentacoordinated Ferric and Ferrous Cytochrome P450camComplexes | Q57397960 | ||
| Enzymatic Hydroxylation inp-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular Dynamics | Q57397965 | ||
| New Features in the Catalytic Cycle of Cytochrome P450 during the Formation of Compound I from Compound 0 | Q57397972 | ||
| QM/MM Study of the Product−Enzyme Complex in P450camCatalysis | Q57398024 | ||
| The Resting State of P450cam: A QM/MM Study | Q57398034 | ||
| Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates | Q57398100 | ||
| QM/MM: what have we learned, where are we, and where do we go from here? | Q57402150 | ||
| Molecular dynamics with coupling to an external bath | Q57569060 | ||
| Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science | Q58465789 | ||
| P433 | issue | 10 | |
| P407 | language of work or name | English | Q1860 |
| P304 | page(s) | 1322-1337 | |
| P577 | publication date | 2009-10-01 | |
| P1433 | published in | Canadian Journal of Chemistry | Q903891 |
| P1476 | title | Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations | |
| P478 | volume | 87 |
| Q43967605 | A microiterative intrinsic reaction coordinate method for large QM/MM systems |
| Q59897671 | Averaging Techniques for Reaction Barriers in QM/MM Simulations |
| Q40652959 | How Do Perfluorinated Alkanoic Acids Elicit Cytochrome P450 to Catalyze Methane Hydroxylation? An MD and QM/MM Study |
| Q26828508 | Insights into enzymatic halogenation from computational studies |
| Q57397684 | Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2 |
| Q48177009 | N-O bond cleavage mechanism(s) in nitrous oxide reductase |
| Q57397747 | Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation |
| Q43185932 | Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations |
| Q57397730 | Semiempirical quantum-chemical methods |
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