about
Computational method to identify druggable binding sites that target protein-protein interactions.Modeling anhydrous and aqua copper(II) amino acid complexes: a new molecular mechanics force field parametrization based on quantum chemical studies and experimental crystal data.G-protein-coupled receptor-focused drug discovery using a target class platform approach.String kernels and high-quality data set for improved prediction of kinked helices in α-helical membrane proteins.GPCR structures in drug design, emerging opportunities with new structures.GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society) Chicheley Hall, 1-2 September 2014.Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns.Development of a 13C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method.Impact, determination and prediction of drug-receptor residence times for GPCRs.Molecular basis for the long duration of action and kinetic selectivity of tiotropium for the muscarinic M3 receptor.The Implication of the First Agonist Bound Activated GPCR X-ray Structure on GPCR in Silico Modeling.Developing chemical genetic approaches to explore G protein-coupled receptor function: validation of the use of a receptor activated solely by synthetic ligand (RASSL).Heteroaromatic π-stacking energy landscapes.Rodent selectivity of piperidine-4-yl-1H-indoles, a series of CC chemokine receptor-3 (CCR3) antagonists: insights from a receptor model.Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site.Revisiting automated G-protein coupled receptor modeling: the benefit of additional template structures for a neurokinin-1 receptor model.Dispersion dominated halogen-π interactions: energies and locations of minima.What can we learn from molecular dynamics simulations for GPCR drug design?Influence of backbone conformations of human carbonic anhydrase II on carbon dioxide hydration: hydration pathways and binding of bicarbonate.Economical and accurate protocol for calculating hydrogen-bond-acceptor strengths.The ground-state tunneling splitting of various carboxylic acid dimers.Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.Multiple binding sites contribute to the mechanism of the 2-phenylindole mixed orthosteric agonistic and PAM action on the Cannabinoid CB1 receptor.SKINK: a web server for string kernel based kink prediction in α-helices.Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein-Ligand Interactions.First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure.GPCR Homology Model Generation for Lead Optimization.Identifying Functional Hotspot Residues for Biased Ligand Design in G-protein-coupled Receptors.Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design.Sharpening the toolbox of computational chemistry: a new approximation of critical f-values for multiple linear regression.Editorial overview: New technologies: GPCR drug design and function — exploiting the current (of) structuresEngineering salt bridge networks between transmembrane helices confers thermostability in G-protein Coupled ReceptorsAn improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: Application to the hydrogen abstraction reactions μ+CH4, H+CH4, D+CH4, and CH3+CH4Comparative study of cluster- and supercell-approaches for investigating heterogeneous catalysis by electronic structure methods: Tunneling in the reaction N + H → NH on Ru(0001)The importance of tunneling in the first hydrogenation step in ammonia synthesis over a Ru(0001) surfaceA “Stepping Stone” Approach for Obtaining Quantum Free Energies of HydrationExtended method for adiabatic mode reorderingDouble hydrogen tunneling revisited: the breakdown of experimental tunneling criteriaElectrostatic embedding in large-scale first principles quantum mechanical calculations on biomoleculesPostprandial lipaemia induces an acute decrease of insulin sensitivity in healthy men independently of plasma NEFA levels
P50
Q30361696-160983D4-1B62-433F-B97D-9A94E4292C60Q30781849-19F63C26-9B53-4464-98DA-0E7407894E88Q33397190-21133B24-5E08-45A6-A882-DD9DA8AB0FEDQ34043738-DBBEF843-2099-4DB0-A954-24D9713A3BE1Q35217813-271BBF53-4C7C-4E88-BF69-15FDEBB942D0Q35830953-CE44D4CC-15FE-4B1D-9700-44421D8BB871Q38391952-08CBAFCF-2C7D-4CBE-BCE7-D98CBE712BF2Q38842810-E83BB156-E780-44C9-AD37-C847DE1ED68EQ38900781-94747843-8236-4F88-A53B-CE48B1FDC1B8Q39219729-9AD3D1A0-5610-438C-B984-9CEC2DC05A9BQ39507478-42BEBBCE-045E-4A7B-825E-6D1FAE29F9FBQ39527452-7F29CCB2-0F92-46F9-954D-666FDDAE9CAEQ40023087-413C2E85-22AF-437A-9C3A-9D968930B715Q41702501-0BA8FF9B-C951-4751-BAB0-FD5B9F6F6726Q42189457-1371D385-4784-4FBA-ACFB-43F221CAFEEBQ42618920-D2AEAC0B-E5DC-473A-897D-1EC41371788CQ42856343-75303127-9ACE-4806-9662-C4E662746B8EQ43155783-ACDE5878-AE1B-4F93-B4F9-1697C6B27A20Q44514060-B4C2DD0A-4018-487C-A268-CF02549B4862Q44702489-EA7263A5-3086-4EB2-9950-3DF47690DA5EQ44988771-C72DAB66-23ED-4C27-B8BB-0A007750E992Q45955975-EF8C494B-C533-4988-A2E4-C62C2EAFF58AQ47219045-F30C2603-2169-4C6F-95A5-58CE3827446CQ47798710-DB5C36EB-9AC7-4F9A-9747-3AC3283C2C92Q48046189-3A9122BA-B189-4736-86E2-68BCD99D5C4EQ48530194-074D18FF-9604-4E5D-BDAF-880C207219C6Q49501384-4996F4FC-ECB8-47BB-A316-78438C05F685Q49789726-F49501E1-0CCB-4835-B684-D2A5FB825A0FQ51726601-F26B7E9B-B5DD-4DA1-BD12-FE80C05EC241Q53049553-351BFD9B-82E3-433B-9D95-2267EED61570Q56987429-F9DB9E82-929E-4745-8A5B-C038374A9629Q57787230-FA48B0D1-D48B-40AA-BAC4-CBDBD87CB764Q58819069-854D9D92-737A-45EE-8722-6617EFEF688BQ58819079-11B83857-6BE7-44F4-92FD-9E8A5926AE2CQ58819085-98F2CD86-9971-48E4-949E-016B43D6C08DQ58849195-94668CF9-0880-4D35-BC2D-90B7DC0CA7E6Q78842336-F45706F9-935F-4225-87E4-32F6EEA1129AQ80368984-587E0672-F81C-4B28-B826-6244AB489BFCQ82950860-C9FD0FA3-03B0-4EBF-9A0A-87197215F1DDQ83921083-38831870-7181-4D06-8BD7-84842BE77D30
P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Christofer S Tautermann
@es
Christofer S Tautermann
@nl
Christofer S Tautermann
@sl
Christofer S. Tautermann
@en
type
label
Christofer S Tautermann
@es
Christofer S Tautermann
@nl
Christofer S Tautermann
@sl
Christofer S. Tautermann
@en
prefLabel
Christofer S Tautermann
@es
Christofer S Tautermann
@nl
Christofer S Tautermann
@sl
Christofer S. Tautermann
@en
P106
P1153
6602700987
P21
P31
P496
0000-0002-6935-6940
P569
2000-01-01T00:00:00Z