List of works - Christofer S. Tautermann

A Fast Ab Initio Predictor Tool for Covalent Reactivity Estimation of Acrylamides

scientific article published on 15 July 2019

A “Stepping Stone” Approach for Obtaining Quantum Free Energies of Hydration

scientific article published on 02 June 2015

Allosteric Activation of Striatal-Enriched Protein Tyrosine Phosphatase (STEP, PTPN5) by a Fragment-like Molecule

scientific article published on 12 September 2018

An 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+CH4

article

Comparative study of cluster- and supercell-approaches for investigating heterogeneous catalysis by electronic structure methods: Tunneling in the reaction N + H → NH on Ru(0001)

scientific article published on 22 February 2006

Computational method to identify druggable binding sites that target protein-protein interactions.

scientific article

Covalent inhibitor reactivity prediction by the electrophilicity index-in and out of scope

scientific article published on 05 October 2020

Crystal Structure of CC Chemokine Receptor 2A in Complex with an Orthosteric Antagonist Provides Insights for the Design of Selective Antagonists

scientific article published on 20 December 2018

Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site

scientific article

Developing chemical genetic approaches to explore G protein-coupled receptor function: validation of the use of a receptor activated solely by synthetic ligand (RASSL).

scientific article published on 31 August 2011

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

scientific article published on 11 April 2017

Dispersion dominated halogen-π interactions: energies and locations of minima.

scientific article published on 15 October 2010

Double hydrogen tunneling revisited: the breakdown of experimental tunneling criteria

scientific article published on 01 June 2004

Economical and accurate protocol for calculating hydrogen-bond-acceptor strengths.

scientific article published on 11 December 2013

Editorial overview: New technologies: GPCR drug design and function — exploiting the current (of) structures

scholarly article by Christofer S. Tautermann & David E. Gloriam published October 2016 in Current Opinion in Pharmacology

Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules

scientific article published on 01 December 2011

Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design

scientific article published in June 2016

Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns

scientific article published on 02 April 2015

Engineering salt bridge networks between transmembrane helices confers thermostability in G-protein Coupled Receptors

scientific article published on 6 November 2018

Enhancing Drug Residence Time by Shielding of Intra-Protein Hydrogen Bonds: A Case Study on CCR2 Antagonists

scientific article published on 07 February 2019

Extended method for adiabatic mode reordering

scientific article published on 01 February 2003

First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure

scientific article published on 16 March 2011

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

scientific article published on 5 August 2013

G-protein-coupled receptor-focused drug discovery using a target class platform approach

scientific article

GPCR Homology Model Generation for Lead Optimization.

scientific article published in January 2018

GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society) Chicheley Hall, 1-2 September 2014.

scientific article published on 14 March 2015

GPCR structures in drug design, emerging opportunities with new structures

scientific article

Heteroaromatic π-stacking energy landscapes.

scientific article published on 9 May 2014

Identifying Functional Hotspot Residues for Biased Ligand Design in G-protein-coupled Receptors.

scientific article published on 24 January 2018

Impact, determination and prediction of drug-receptor residence times for GPCRs

scientific article

Influence of backbone conformations of human carbonic anhydrase II on carbon dioxide hydration: hydration pathways and binding of bicarbonate.

scientific article

Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein-Ligand Interactions.

scientific article published on 28 February 2017

Late-Stage Functionalization of Drug-Like Molecules Using Diversinates

scientific article published on 23 April 2018

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.

scientific article

Molecular basis for the long duration of action and kinetic selectivity of tiotropium for the muscarinic M3 receptor.

scientific article

Multiple binding sites contribute to the mechanism of the 2-phenylindole mixed orthosteric agonistic and PAM action on the Cannabinoid CB1 receptor.

scientific article published on 3 January 2018

Postprandial lipaemia induces an acute decrease of insulin sensitivity in healthy men independently of plasma NEFA levels

scientific article published on 26 April 2006

Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers

scientific article published in 2022

Revisiting automated G-protein coupled receptor modeling: the benefit of additional template structures for a neurokinin-1 receptor model

scientific article published on May 2009

Rodent selectivity of piperidine-4-yl-1H-indoles, a series of CC chemokine receptor-3 (CCR3) antagonists: insights from a receptor model

scientific article published on 27 November 2014

SKINK: a web server for string kernel based kink prediction in α-helices

scientific article

Second M3 muscarinic receptor binding site contributes to bronchoprotection by tiotropium

scientific article published on 02 July 2019

Sharpening the toolbox of computational chemistry: a new approximation of critical f-values for multiple linear regression

scientific article

String kernels and high-quality data set for improved prediction of kinked helices in α-helical membrane proteins

scientific article

The Implication of the First Agonist Bound Activated GPCR X-ray Structure on GPCR in Silico Modeling.

scientific article published on 31 March 2011

The ground-state tunneling splitting of various carboxylic acid dimers.

scientific article

The importance of tunneling in the first hydrogenation step in ammonia synthesis over a Ru(0001) surface

scientific article published on 01 April 2005

What can we learn from molecular dynamics simulations for GPCR drug design?

scientific article published on 10 December 2014

List of works by Christofer S. Tautermann

A Fast Ab Initio Predictor Tool for Covalent Reactivity Estimation of Acrylamides

A “Stepping Stone” Approach for Obtaining Quantum Free Energies of Hydration

Allosteric Activation of Striatal-Enriched Protein Tyrosine Phosphatase (STEP, PTPN5) by a Fragment-like Molecule

An 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+CH4

Comparative study of cluster- and supercell-approaches for investigating heterogeneous catalysis by electronic structure methods: Tunneling in the reaction N + H → NH on Ru(0001)

Computational method to identify druggable binding sites that target protein-protein interactions.

Covalent inhibitor reactivity prediction by the electrophilicity index-in and out of scope

Crystal Structure of CC Chemokine Receptor 2A in Complex with an Orthosteric Antagonist Provides Insights for the Design of Selective Antagonists

Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site

Developing chemical genetic approaches to explore G protein-coupled receptor function: validation of the use of a receptor activated solely by synthetic ligand (RASSL).

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

Dispersion dominated halogen-π interactions: energies and locations of minima.

Double hydrogen tunneling revisited: the breakdown of experimental tunneling criteria

Economical and accurate protocol for calculating hydrogen-bond-acceptor strengths.

Editorial overview: New technologies: GPCR drug design and function — exploiting the current (of) structures

Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules

Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design

Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns

Engineering salt bridge networks between transmembrane helices confers thermostability in G-protein Coupled Receptors

Enhancing Drug Residence Time by Shielding of Intra-Protein Hydrogen Bonds: A Case Study on CCR2 Antagonists

Extended method for adiabatic mode reordering

First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

G-protein-coupled receptor-focused drug discovery using a target class platform approach

GPCR Homology Model Generation for Lead Optimization.

GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society) Chicheley Hall, 1-2 September 2014.

GPCR structures in drug design, emerging opportunities with new structures

Heteroaromatic π-stacking energy landscapes.

Identifying Functional Hotspot Residues for Biased Ligand Design in G-protein-coupled Receptors.

Impact, determination and prediction of drug-receptor residence times for GPCRs

Influence of backbone conformations of human carbonic anhydrase II on carbon dioxide hydration: hydration pathways and binding of bicarbonate.

Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein-Ligand Interactions.

Late-Stage Functionalization of Drug-Like Molecules Using Diversinates

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.

Molecular basis for the long duration of action and kinetic selectivity of tiotropium for the muscarinic M3 receptor.

Multiple binding sites contribute to the mechanism of the 2-phenylindole mixed orthosteric agonistic and PAM action on the Cannabinoid CB1 receptor.

Postprandial lipaemia induces an acute decrease of insulin sensitivity in healthy men independently of plasma NEFA levels

Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers

Revisiting automated G-protein coupled receptor modeling: the benefit of additional template structures for a neurokinin-1 receptor model

Rodent selectivity of piperidine-4-yl-1H-indoles, a series of CC chemokine receptor-3 (CCR3) antagonists: insights from a receptor model

SKINK: a web server for string kernel based kink prediction in α-helices

Second M3 muscarinic receptor binding site contributes to bronchoprotection by tiotropium

Sharpening the toolbox of computational chemistry: a new approximation of critical f-values for multiple linear regression

String kernels and high-quality data set for improved prediction of kinked helices in α-helical membrane proteins

The Implication of the First Agonist Bound Activated GPCR X-ray Structure on GPCR in Silico Modeling.

The ground-state tunneling splitting of various carboxylic acid dimers.

The importance of tunneling in the first hydrogenation step in ammonia synthesis over a Ru(0001) surface

What can we learn from molecular dynamics simulations for GPCR drug design?