scholarly article | Q13442814 |
P356 | DOI | 10.1007/S00249-006-0126-Y |
P2888 | exact match | https://scigraph.springernature.com/pub.10.1007/s00249-006-0126-y |
P932 | PMC publication ID | 1914272 |
P698 | PubMed publication ID | 17333164 |
P5875 | ResearchGate publication ID | 6473854 |
P50 | author | Chris Oostenbrink | Q30505204 |
Chris de Graaf | Q50029895 | ||
P2093 | author name string | Jan N M Commandeur | |
Nico P E Vermeulen | |||
Peter H J Keizers | |||
Barbara M A van Vugt-Lussenburg | |||
P2860 | cites work | Computational study of ground-state chiral induction in small peptides: Comparison of the relative stability of selected amino acid dimers and oligomers in homochiral and heterochiral combinations | Q58005542 |
Validation of Model of Cytochrome P450 2D6: An in Silico Tool for Predicting Metabolism and Inhibition | Q58571891 | ||
Binding free energy calculations for P450cam-substrate complexes | Q71623180 | ||
A new method for predicting binding affinity in computer-aided drug design | Q72408636 | ||
Crystal structure of human cytochrome P450 2D6 | Q24298673 | ||
Molecular genetics of CYP2D6: clinical relevance with focus on psychotropic drugs | Q24683013 | ||
Mammalian microsomal cytochrome P450 monooxygenase: structural adaptations for membrane binding and functional diversity | Q27621446 | ||
Structure of a substrate complex of mammalian cytochrome P450 2C5 at 2.3 A resolution: evidence for multiple substrate binding modes | Q27641321 | ||
Structure of mammalian cytochrome P450 2C5 complexed with diclofenac at 2.1 A resolution: evidence for an induced fit model of substrate binding | Q27641778 | ||
Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models | Q29616389 | ||
A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolism | Q30760210 | ||
Genetic polymorphisms of human N-acetyltransferase, cytochrome P450, glutathione-S-transferase, and epoxide hydrolase enzymes: relevance to xenobiotic metabolism and toxicity | Q33538523 | ||
Drug-metabolizing enzymes: mechanisms and functions | Q34314719 | ||
The GROMOS software for biomolecular simulation: GROMOS05. | Q34457783 | ||
Human drug metabolising cytochrome P450 enzymes: properties and polymorphisms | Q35566353 | ||
Cytochrome P450 2D6: overview and update on pharmacology, genetics, biochemistry | Q35584152 | ||
Free energy calculations and ligand binding | Q35590736 | ||
Cytochrome p450 in silico: an integrative modeling approach. | Q36097219 | ||
Thermodynamics of water mediating protein-ligand interactions in cytochrome P450cam: a molecular dynamics study | Q36786061 | ||
Free energy via molecular simulation: applications to chemical and biomolecular systems | Q38648060 | ||
27 Measurement of substrate and inhibitor binding to microsomal cytochrome P-450 by optical-difference spectroscopy | Q40161353 | ||
Phe120 contributes to the regiospecificity of cytochrome P450 2D6: mutation leads to the formation of a novel dextromethorphan metabolite. | Q42103895 | ||
Molecular modeling of cytochrome P450 1A1: enzyme-substrate interactions and substrate binding affinities | Q44158324 | ||
Residues glutamate 216 and aspartate 301 are key determinants of substrate specificity and product regioselectivity in cytochrome P450 2D6. | Q44226094 | ||
Theoretical study of the ligand-CYP2B4 complexes: effect of structure on binding free energies and heme spin state | Q44898269 | ||
Influence of phenylalanine 120 on cytochrome P450 2D6 catalytic selectivity and regiospecificity: crucial role in 7-methoxy-4-(aminomethyl)-coumarin metabolism | Q45118914 | ||
The substrate specificity of cytochrome P450cam | Q46182445 | ||
Binding mode prediction of cytochrome p450 and thymidine kinase protein-ligand complexes by consideration of water and rescoring in automated docking. | Q46414034 | ||
The role of phenylalanine 483 in cytochrome P450 2D6 is strongly substrate dependent | Q46680967 | ||
Metabolic regio- and stereoselectivity of cytochrome P450 2D6 towards 3,4-methylenedioxy-N-alkylamphetamines: in silico predictions and experimental validation. | Q46702615 | ||
Role of the conserved threonine 309 in mechanism of oxidation by cytochrome P450 2D6. | Q46790144 | ||
CYPalleles: a web page for nomenclature of human cytochrome P450 alleles. | Q48712812 | ||
Variational formula for the free energy based on incomplete sampling in a molecular simulation | Q51816800 | ||
Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking. | Q51943879 | ||
Molecular Modeling-Guided Site-Directed Mutagenesis of Cytochrome P450 2D6 | Q56992048 | ||
P433 | issue | 6 | |
P304 | page(s) | 589-599 | |
P577 | publication date | 2007-02-27 | |
P1433 | published in | European Biophysics Journal | Q5412316 |
P1476 | title | Free energies of binding of R- and S-propranolol to wild-type and F483A mutant cytochrome P450 2D6 from molecular dynamics simulations | |
P478 | volume | 36 |
Q55037679 | Assessing the stability of free-energy perturbation calculations by performing variations in the method. |
Q58005526 | Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450 |
Q39775781 | Cytochrome P450 structure-function: insights from molecular dynamics simulations |
Q41896294 | Entropic and enthalpic contributions to stereospecific ligand binding from enhanced sampling methods |
Q35848847 | Molecular dynamics studies of modular polyketide synthase ketoreductase stereospecificity |
Q41894330 | Rationalization of stereospecific binding of propranolol to cytochrome P450 2D6 by free energy calculations |
Q58005447 | Structure-Based Methods for Predicting the Sites and Products of Metabolism |
Q41902016 | Towards automated binding affinity prediction using an iterative linear interaction energy approach |
Search more.