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List of works by Stefan M Kast

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

scientific article (publication date: April 2016)

3D RISM theory with fast reciprocal-space electrostatics

scientific article published in March 2015

A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water

scientific article published on 13 September 2021

A minimalist model for ion partitioning and competition in a K+ channel selectivity filter

scientific article

Acidity in DMSO from the embedded cluster integral equation quantum solvation model

scientific article published on 25 March 2014

Addendum to "Free energies from integral equation theories: enforcing path independence".

scientific article published on 17 January 2006

Chlorella virus ATCV-1 encodes a functional potassium channel of 82 amino acids

scientific article

Closed-form expressions of the chemical potential for integral equation closures with certain bridge functions

scientific article published in December 2008

Comment on "Comment on 'Constant temperature molecular dynamics simulations by means of a stochastic collision model. II. The harmonic oscillator' [J. Chem. Phys. 104, 3732 (1996)]" [J. Chem. Phys. 106, 1646 (1997)].

scientific article published in March 2004

Communication: An exact bound on the bridge function in integral equation theories

scientific article published in November 2012

Conversion of an instantaneous activating K+ channel into a slow activating inward rectifier

scientific article published on 20 December 2016

Correction

Corrigendum: The Chemical Shift Baseline for High-Pressure NMR Spectra of Proteins

scientific article published in September 2016

Design principles for high-pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures.

scientific article

Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory

scientific article published in July 2016

Determination of the interfacial water content in protein-protein complexes from free energy simulations

scientific article published on 11 November 2005

Drugging the catalytically inactive state of RET kinase in RET-rearranged tumors.

scientific article published on June 2017

Elongation of outer transmembrane domain alters function of miniature K+ channel Kcv.

scientific article published on March 2006

Erratum: High pressure response of 1H NMR chemical shifts of purine nucleotides

scientific article published on 06 June 2020

Free energies from integral equation theories: enforcing path independence

scientific article published on 17 April 2003

High pressure response of 1H NMR chemical shifts of purine nucleotides

scientific article published on 03 September 2019

Hybrid integral equation/simulation model for enhancing free energy computations

scientific article published on 4 January 2006

Hybrid integral-equation/simulation models: from complexation thermodynamics to direct free energies

scientific article published in April 2004

Identification of Intrahelical Bifurcated H-Bonds as a New Type of Gate in K+ Channels.

scientific article published on 12 May 2017

Long distance interactions within the potassium channel pore are revealed by molecular diversity of viral proteins

scientific article published on 22 April 2004

Membrane anchoring and interaction between transmembrane domains are crucial for K+ channel function.

scientific article published on 10 February 2011

Mimicking biopolymers on a molecular scale: nano(bio)technology based on engineered proteins.

scientific article published on May 2009

Minimal art: or why small viral K(+) channels are good tools for understanding basic structure and function relations.

scientific article published on 24 April 2010

Model development for the viral Kcv potassium channel

scientific article published on January 2009

Molecular dynamics simulation of the cytosolic mouth in Kcv-type potassium channels.

scientific article published on 31 March 2007

Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pKa and enantiomeric excess of alkylation reactions.

scientific article

Overcoming EGFR-mediated osimertinib resistance through unique binding characteristics of second-generation EGFR inhibitors

scientific article published in Nature Communications

Parametrization strategy for the MolFESD concept: quantitative surface representation of local hydrophobicity

scientific article

Prediction of tautomer ratios by embedded-cluster integral equation theory

scientific article

Pressure-dependent electronic structure calculations using integral equation-based solvation models

scientific article published on 27 August 2019

Quantum chemistry in solution by combining 3D integral equation theory with a cluster embedding approach

scientific article

Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?

scientific article published on 20 October 2020

Relevance of lysine snorkeling in the outer transmembrane domain of small viral potassium ion channels.

scientific article published on 6 July 2012

Salt bridges in the miniature viral channel Kcv are important for function.

scientific article published on 24 April 2009

Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations

scientific article published on 7 August 2017

Solvation effects on chemical shifts by embedded cluster integral equation theory

scientific article

Structure and thermodynamics of aqueous urea solutions from ambient to kilobar pressures: From thermodynamic modeling, experiments, and first principles simulations to an accurate force field description

scientific article published on 03 September 2019

Structure and thermodynamics of nonaqueous solvation by integral equation theory.

scientific article

Structure of a Therapeutic Full-Length Anti-NPRA IgG4 Antibody: Dissecting Conformational Diversity

scientific article published on 05 April 2019

Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach

scientific article

Tautomeric Equilibria of Nucleobases in the Hachimoji Expanded Genetic Alphabet

scientific article published on 20 March 2020

The Chemical Shift Baseline for High-Pressure NMR Spectra of Proteins

scientific article

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D.

scientific article published on 23 August 2016

The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory

scientific article published on 02 August 2018

The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory

scientific article published on 24 January 2020

The hpCADD NDDO Hamiltonian: Parametrization

scientific article published on 12 July 2017

The proapoptotic influenza A virus protein PB1-F2 forms a nonselective ion channel

scientific article

Thermally induced polarizabilities and dipole moments of small tin clusters ⬇️

scientific article published on April 7, 2012

Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.

scientific article published on 31 May 2017

Three-Dimensional RISM Integral Equation Theory for Polarizable Solute Models

scientific article published on 11 October 2013

Toward Extreme Biophysics: Deciphering the Infrared Response of Biomolecular Solutions at High Pressures

scientific article published on 28 June 2016

Treatment of charged solutes in three-dimensional integral equation theory

scientific article published in April 2008

Viral potassium channels as a robust model system for studies of membrane-protein interaction.

scientific article published on 17 June 2013

pKa calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach

scientific article published on 30 April 2019

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