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List of works by Zdenek Futera

A double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solution

scientific article published on 01 September 2014

Adsorption of Amino Acids on Gold: Assessing the Accuracy of the GolP-CHARMM Force Field and Parametrization of Au-S Bonds

scientific article published on 26 December 2018

Binding of piano-stool Ru(II) complexes to DNA; QM/MM study

scientific article published on 18 June 2012

Chiral guest binding as a probe of macrocycle dynamics and tautomerism in a conjugated tetrapyrrole.

scientific article

Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins

scientific article published on 03 November 2020

Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics

scientific article published in July 2017

Comparison of hydration reactions for "piano-stool" RAPTA-B and [Ru(η6-arene)(en)Cl]+ complexes: density functional theory computational study

scientific article published on 01 January 2011

Conjugation of organic-metallic hybrid polymers and calf-thymus DNA

scientific article published on 17 February 2011

Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC.

scientific article published on 9 November 2017

Direct evidence for heme-assisted solid-state electronic conduction in multi-heme -type cytochromes

scientific article published on 27 July 2018

Ergodicity Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited II

scientific article published on 30 March 2020

Ergodicity-Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited

scientific article published on 26 August 2019

Estimation of Transition-Metal Empirical Parameters for Molecular Mechanical Force Fields.

scientific article published on 23 June 2016

Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study

scientific article published on 15 October 2013

Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study

scientific article published on 13 January 2011

Hydrogen-bond dynamics at the bio-water interface in hydrated proteins: a molecular-dynamics study

scientific article published in December 2016

Kinetics of trifurcated electron flow in the decaheme bacterial proteins MtrC and MtrF

scientific article published on 12 February 2019

Life of superoxide in aprotic Li-O₂ battery electrolytes: simulated solvent and counter-ion effects.

scientific article

Multimodal switching of a redox-active macrocycle

scientific article published on 01 March 2019

NMR Spectroscopic Determination of Enantiomeric Excess using Small Prochiral Molecules

scientific article published on 24 April 2018

NMR spectroscopic detection of chirality and enantiopurity in referenced systems without formation of diastereomers

scientific article

Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces

scientific article published in November 2016

Perturbation of hydration layer in solvated proteins by external electric and electromagnetic fields: Insights from non-equilibrium molecular dynamics.

scientific article published in November 2016

Platinum(II)-Based Metallo-Supramolecular Polymer with Controlled Unidirectional Dipoles for Tunable Rectification.

scientific article published on 18 August 2015

Possibility of realizing superionic ice VII in external electric fields of planetary bodies

scientific article published on 22 May 2020

Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study

article

Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects

scientific article published on 6 December 2016

Reaction mechanism of Ru(II) piano-stool complexes: umbrella sampling QM/MM MD study

scientific article published on 28 May 2014

Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics

scientific article published on 01 March 2018

The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics.

scientific article published on 20 December 2016

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